N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane
C106H166N28O24 — CID 162151354
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane
SMILESC.CC(=O)N[C@H]1CCC(=O)CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(C)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=CCC=N2)NC1=O.CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(N)=O
InChIInChI=1S/C55H71N13O10.C50H91N15O14.CH4/c1-32(69)46-18-10-26-67(46)54(78)47-19-11-27-68(47)53(77)42-23-21-37(71)20-22-41(61-33(2)70)49(73)66-45(30-36-14-8-24-58-36)52(76)64-43(28-34-12-4-3-5-13-34)50(74)62-40(17-9-25-59-55(56)57)48(72)65-44(51(75)63-42)29-35-31-60-39-16-7-6-15-38(35)39;1-54-37(22-19-26-57-50(52)53)47(75)60-39(32-43(68)69)49(77)59-38(21-16-18-28-65(33-44(70)71)34-45(72)73)48(76)58-36(46(51)74)20-15-17-25-55-42(67)35-79-31-30-78-29-27-56-41(66)24-14-12-10-8-6-4-2-3-5-7-9-11-13-23-40-61-63-64-62-40;/h3-7,12-16,24,31,40-47,60H,8-11,17-23,25-30H2,1-2H3,(H,61,70)(H,62,74)(H,63,75)(H,64,76)(H,65,72)(H,66,73)(H4,56,57,59);36-39,54H,2-35H2,1H3,(H2,51,74)(H,55,67)(H,56,66)(H,58,76)(H,59,77)(H,60,75)(H,68,69)(H,70,71)(H,72,73)(H4,52,53,57)(H,61,62,63,64);1H4/t40-,41-,42-,43+,44-,45-,46-,47-;36-,37-,38-,39-;/m00./s1
InChIKeyZLGDHQYWFYLKDN-BBYZNFQCSA-N
MW2216.67 g/mol
LogP0.37
Rot. Bonds66
About N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane
N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane (PubChem CID 162151354) has the molecular formula C106H166N28O24 and a molecular weight of 2216.67 g/mol. Its IUPAC name is N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane.
Molecular Properties
| Compound Name | N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane |
|---|---|
| PubChem CID | 162151354 |
| Molecular Formula | C106H166N28O24 |
| Molecular Weight | 2216.67 g/mol |
| Exact Mass | 2215.26 |
| IUPAC Name | N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane |
| SMILES | C.CC(=O)N[C@H]1CCC(=O)CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(C)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=CCC=N2)NC1=O.CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(N)=O |
| InChI | InChI=1S/C55H71N13O10.C50H91N15O14.CH4/c1-32(69)46-18-10-26-67(46)54(78)47-19-11-27-68(47)53(77)42-23-21-37(71)20-22-41(61-33(2)70)49(73)66-45(30-36-14-8-24-58-36)52(76)64-43(28-34-12-4-3-5-13-34)50(74)62-40(17-9-25-59-55(56)57)48(72)65-44(51(75)63-42)29-35-31-60-39-16-7-6-15-38(35)39;1-54-37(22-19-26-57-50(52)53)47(75)60-39(32-43(68)69)49(77)59-38(21-16-18-28-65(33-44(70)71)34-45(72)73)48(76)58-36(46(51)74)20-15-17-25-55-42(67)35-79-31-30-78-29-27-56-41(66)24-14-12-10-8-6-4-2-3-5-7-9-11-13-23-40-61-63-64-62-40;/h3-7,12-16,24,31,40-47,60H,8-11,17-23,25-30H2,1-2H3,(H,61,70)(H,62,74)(H,63,75)(H,64,76)(H,65,72)(H,66,73)(H4,56,57,59);36-39,54H,2-35H2,1H3,(H2,51,74)(H,55,67)(H,56,66)(H,58,76)(H,59,77)(H,60,75)(H,68,69)(H,70,71)(H,72,73)(H4,52,53,57)(H,61,62,63,64);1H4/t40-,41-,42-,43+,44-,45-,46-,47-;36-,37-,38-,39-;/m00./s1 |
| InChIKey | ZLGDHQYWFYLKDN-BBYZNFQCSA-N |
| XLogP | 0.37 |
| TPSA | 794.99 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 158 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2216.67 |
| LogP ≤ 5 | 0.37 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 29 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane?
The IUPAC name of N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane (CID 162151354) is N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane.
What is the SMILES notation for N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane?
The canonical SMILES for N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane is C.CC(=O)N[C@H]1CCC(=O)CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(C)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=CCC=N2)NC1=O.CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(N)=O.
What is the InChIKey of N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane?
The InChIKey is ZLGDHQYWFYLKDN-BBYZNFQCSA-N. The full InChI is InChI=1S/C55H71N13O10.C50H91N15O14.CH4/c1-32(69)46-18-10-26-67(46)54(78)47-19-11-27-68(47)53(77)42-23-21-37(71)20-22-41(61-33(2)70)49(73)66-45(30-36-14-8-24-58-36)52(76)64-43(28-34-12-4-3-5-13-34)50(74)62-40(17-9-25-59-55(56)57)48(72)65-44(51(75)63-42)29-35-31-60-39-16-7-6-15-38(35)39;1-54-37(22-19-26-57-50(52)53)47(75)60-39(32-43(68)69)49(77)59-38(21-16-18-28-65(33-44(70)71)34-45(72)73)48(76)58-36(46(51)74)20-15-17-25-55-42(67)35-79-31-30-78-29-27-56-41(66)24-14-12-10-8-6-4-2-3-5-7-9-11-13-23-40-61-63-64-62-40;/h3-7,12-16,24,31,40-47,60H,8-11,17-23,25-30H2,1-2H3,(H,61,70)(H,62,74)(H,63,75)(H,64,76)(H,65,72)(H,66,73)(H4,56,57,59);36-39,54H,2-35H2,1H3,(H2,51,74)(H,55,67)(H,56,66)(H,58,76)(H,59,77)(H,60,75)(H,68,69)(H,70,71)(H,72,73)(H4,52,53,57)(H,61,62,63,64);1H4/t40-,41-,42-,43+,44-,45-,46-,47-;36-,37-,38-,39-;/m00./s1.
What are the key properties of N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane?
N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane has a molecular weight of 2216.67 g/mol, XLogP of 0.37, 66 rotatable bonds, 22 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,9R,12S,15S,21S)-21-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,18-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicos-15-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid;methane is sourced from PubChem (CID 162151354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162151354 — identifiers, structure, computed properties (public domain)
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