(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid

C100H159N25O24S2 — CID 159363347

About (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid

(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid (PubChem CID 159363347) has the molecular formula C100H159N25O24S2 and a molecular weight of 2159.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid
• PubChem CID: 159363347
• Molecular Formula: C100H159N25O24S2
• Molecular Weight: 2159.66 g/mol
• Exact Mass: 2158.14
• IUPAC Name: (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid
• SMILES: CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.C[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/C55H79N15O11S2.C45H80N10O13/c1-32(72)62-39-21-26-82-83-31-43(53(80)70-25-12-20-45(70)54(81)69-24-11-19-44(69)52(79)64-37(46(73)59-2)17-8-9-22-56)68-50(77)41(28-34-29-61-36-16-7-6-15-35(34)36)66-47(74)38(18-10-23-60-55(57)58)63-49(76)40(27-33-13-4-3-5-14-33)65-51(78)42(30-71)67-48(39)75;1-34(23-24-40(58)59)44(65)50-36(20-16-18-27-55(31-41(60)61)32-42(62)63)45(66)49-35(43(46)64)19-15-17-25-47-39(57)33-68-30-29-67-28-26-48-38(56)22-14-12-10-8-6-4-2-3-5-7-9-11-13-21-37-51-53-54-52-37/h3-7,13-16,29,37-45,61,71H,8-12,17-28,30-31,56H2,1-2H3,(H,59,73)(H,62,72)(H,63,76)(H,64,79)(H,65,78)(H,66,74)(H,67,75)(H,68,77)(H4,57,58,60);34-36H,2-33H2,1H3,(H2,46,64)(H,47,57)(H,48,56)(H,49,66)(H,50,65)(H,58,59)(H,60,61)(H,62,63)(H,51,52,53,54)/t37-,38-,39-,40+,41-,42-,43-,44-,45-;34-,35-,36-/m00/s1
• InChIKey: LIURUNUXQFXNDJ-MFBJTCBGSA-N
• XLogP: 0.29
• TPSA: 747.41 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 29
• Rotatable Bonds: 65
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2159.66
LogP ≤ 5	0.29
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': 'disulphide', '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-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid?

The IUPAC name of (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid (CID 159363347) is (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid.

What is the SMILES notation for (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid?

The canonical SMILES for (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid is CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.C[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 (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid?

The InChIKey is LIURUNUXQFXNDJ-MFBJTCBGSA-N. The full InChI is InChI=1S/C55H79N15O11S2.C45H80N10O13/c1-32(72)62-39-21-26-82-83-31-43(53(80)70-25-12-20-45(70)54(81)69-24-11-19-44(69)52(79)64-37(46(73)59-2)17-8-9-22-56)68-50(77)41(28-34-29-61-36-16-7-6-15-35(34)36)66-47(74)38(18-10-23-60-55(57)58)63-49(76)40(27-33-13-4-3-5-14-33)65-51(78)42(30-71)67-48(39)75;1-34(23-24-40(58)59)44(65)50-36(20-16-18-27-55(31-41(60)61)32-42(62)63)45(66)49-35(43(46)64)19-15-17-25-47-39(57)33-68-30-29-67-28-26-48-38(56)22-14-12-10-8-6-4-2-3-5-7-9-11-13-21-37-51-53-54-52-37/h3-7,13-16,29,37-45,61,71H,8-12,17-28,30-31,56H2,1-2H3,(H,59,73)(H,62,72)(H,63,76)(H,64,79)(H,65,78)(H,66,74)(H,67,75)(H,68,77)(H4,57,58,60);34-36H,2-33H2,1H3,(H2,46,64)(H,47,57)(H,48,56)(H,49,66)(H,50,65)(H,58,59)(H,60,61)(H,62,63)(H,51,52,53,54)/t37-,38-,39-,40+,41-,42-,43-,44-,45-;34-,35-,36-/m00/s1.

What are the key properties of (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid?

(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid has a molecular weight of 2159.66 g/mol, XLogP of 0.29, 65 rotatable bonds, 22 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(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-methyl-5-oxopentanoic acid is sourced from PubChem (CID 159363347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).