(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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

C104H161N29O24 — CID 159552523

About (2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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

(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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 (PubChem CID 159552523) has the molecular formula C104H161N29O24 and a molecular weight of 2201.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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
• PubChem CID: 159552523
• Molecular Formula: C104H161N29O24
• Molecular Weight: 2201.61 g/mol
• Exact Mass: 2200.23
• IUPAC Name: (2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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
• SMILES: CC(=O)N[C@H]1CCC(=O)CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(N)=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/C54H70N14O10.C50H91N15O14/c1-31(69)61-39-21-19-35(70)20-22-40(52(77)68-26-10-18-45(68)53(78)67-25-9-17-44(67)46(55)71)63-50(75)42(28-33-30-60-37-15-6-5-14-36(33)37)65-47(72)38(16-8-24-59-54(56)57)62-49(74)41(27-32-11-3-2-4-12-32)64-51(76)43(66-48(39)73)29-34-13-7-23-58-34;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/h2-6,11-15,23,30,38-45,60H,7-10,16-22,24-29H2,1H3,(H2,55,71)(H,61,69)(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)/t38-,39-,40-,41+,42-,43-,44-,45-;36-,37-,38-,39-/m00/s1
• InChIKey: MFOMTCZCTAHDOI-UTUXPXBWSA-N
• XLogP: -1.37
• TPSA: 821.01 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 29
• Rotatable Bonds: 66
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.61
LogP ≤ 5	-1.37
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 (2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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?

The IUPAC name of (2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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 (CID 159552523) is (2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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.

What is the SMILES notation for (2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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?

The canonical SMILES for (2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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 is CC(=O)N[C@H]1CCC(=O)CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(N)=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 (2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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?

The InChIKey is MFOMTCZCTAHDOI-UTUXPXBWSA-N. The full InChI is InChI=1S/C54H70N14O10.C50H91N15O14/c1-31(69)61-39-21-19-35(70)20-22-40(52(77)68-26-10-18-45(68)53(78)67-25-9-17-44(67)46(55)71)63-50(75)42(28-33-30-60-37-15-6-5-14-36(33)37)65-47(72)38(16-8-24-59-54(56)57)62-49(74)41(27-32-11-3-2-4-12-32)64-51(76)43(66-48(39)73)29-34-13-7-23-58-34;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/h2-6,11-15,23,30,38-45,60H,7-10,16-22,24-29H2,1H3,(H2,55,71)(H,61,69)(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)/t38-,39-,40-,41+,42-,43-,44-,45-;36-,37-,38-,39-/m00/s1.

What are the key properties of (2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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?

(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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 has a molecular weight of 2201.61 g/mol, XLogP of -1.37, 66 rotatable bonds, 23 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(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 is sourced from PubChem (CID 159552523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).