N-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane

C106H167N29O24 — CID 159399711

About N-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane

N-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane (PubChem CID 159399711) has the molecular formula C106H167N29O24 and a molecular weight of 2231.68 g/mol. Its IUPAC name is N-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane.

Molecular Properties

• Compound Name: N-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane
• PubChem CID: 159399711
• Molecular Formula: C106H167N29O24
• Molecular Weight: 2231.68 g/mol
• Exact Mass: 2230.27
• IUPAC Name: N-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane
• SMILES: C.CC(=O)N[C@H]1CCNC(=O)C[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](CCC(=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/C54H70N14O10.C51H93N15O14.CH4/c1-31(69)44-18-10-24-67(44)53(78)45-19-11-25-68(45)52(77)43-29-46(71)58-23-20-39(61-32(2)70)48(73)65-42(28-35-14-8-21-57-35)51(76)63-40(26-33-12-4-3-5-13-33)49(74)62-38(17-9-22-59-54(55)56)47(72)64-41(50(75)66-43)27-34-30-60-37-16-7-6-15-36(34)37;1-55-38(22-19-28-58-51(53)54)48(76)61-40(25-26-44(69)70)50(78)60-39(21-16-18-30-66(34-45(71)72)35-46(73)74)49(77)59-37(47(52)75)20-15-17-27-56-43(68)36-80-33-32-79-31-29-57-42(67)24-14-12-10-8-6-4-2-3-5-7-9-11-13-23-41-62-64-65-63-41;/h3-7,12-16,21,30,38-45,60H,8-11,17-20,22-29H2,1-2H3,(H,58,71)(H,61,70)(H,62,74)(H,63,76)(H,64,72)(H,65,73)(H,66,75)(H4,55,56,59);37-40,55H,2-36H2,1H3,(H2,52,75)(H,56,68)(H,57,67)(H,59,77)(H,60,78)(H,61,76)(H,69,70)(H,71,72)(H,73,74)(H4,53,54,58)(H,62,63,64,65);1H4/t38-,39-,40+,41-,42-,43-,44-,45-;37-,38-,39-,40-;/m00./s1
• InChIKey: LNEJKDPNVZQNFH-SKSOZYIFSA-N
• XLogP: -0.47
• TPSA: 807.02 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 29
• Rotatable Bonds: 67
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2231.68
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	23
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-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane?

The IUPAC name of N-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane (CID 159399711) is N-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane.

What is the SMILES notation for N-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane?

The canonical SMILES for N-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane is C.CC(=O)N[C@H]1CCNC(=O)C[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](CCC(=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-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane?

The InChIKey is LNEJKDPNVZQNFH-SKSOZYIFSA-N. The full InChI is InChI=1S/C54H70N14O10.C51H93N15O14.CH4/c1-31(69)44-18-10-24-67(44)53(78)45-19-11-25-68(45)52(77)43-29-46(71)58-23-20-39(61-32(2)70)48(73)65-42(28-35-14-8-21-57-35)51(76)63-40(26-33-12-4-3-5-13-33)49(74)62-38(17-9-22-59-54(55)56)47(72)64-41(50(75)66-43)27-34-30-60-37-16-7-6-15-36(34)37;1-55-38(22-19-28-58-51(53)54)48(76)61-40(25-26-44(69)70)50(78)60-39(21-16-18-30-66(34-45(71)72)35-46(73)74)49(77)59-37(47(52)75)20-15-17-27-56-43(68)36-80-33-32-79-31-29-57-42(67)24-14-12-10-8-6-4-2-3-5-7-9-11-13-23-41-62-64-65-63-41;/h3-7,12-16,21,30,38-45,60H,8-11,17-20,22-29H2,1-2H3,(H,58,71)(H,61,70)(H,62,74)(H,63,76)(H,64,72)(H,65,73)(H,66,75)(H4,55,56,59);37-40,55H,2-36H2,1H3,(H2,52,75)(H,56,68)(H,57,67)(H,59,77)(H,60,78)(H,61,76)(H,69,70)(H,71,72)(H,73,74)(H4,53,54,58)(H,62,63,64,65);1H4/t38-,39-,40+,41-,42-,43-,44-,45-;37-,38-,39-,40-;/m00./s1.

What are the key properties of N-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane?

N-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane has a molecular weight of 2231.68 g/mol, XLogP of -0.47, 67 rotatable bonds, 23 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R,8S,11S,14S,20S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-20-yl]acetamide;(4S)-5-[[(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]-4-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid;methane is sourced from PubChem (CID 159399711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).