(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid

C99H151N23O26S2 — CID 158946637

About (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid

(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid (PubChem CID 158946637) has the molecular formula C99H151N23O26S2 and a molecular weight of 2143.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid
• PubChem CID: 158946637
• Molecular Formula: C99H151N23O26S2
• Molecular Weight: 2143.57 g/mol
• Exact Mass: 2142.06
• IUPAC Name: (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid
• SMILES: CC(=O)N[C@H]1CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(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](CC(=O)O)C(=O)N[C@@H](CNC(=O)CN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCC(=O)O)C(N)=O
• InChI: InChI=1S/C59H81N15O10S2.C40H70N8O16/c1-35(75)41(18-8-9-24-60)67-56(82)49-21-12-27-73(49)58(84)50-22-13-28-74(50)57(83)48-34-86-85-29-23-44(66-36(2)76)52(78)71-47(32-39-16-10-25-63-39)55(81)69-45(30-37-14-4-3-5-15-37)53(79)68-43(20-11-26-64-59(61)62)51(77)70-46(54(80)72-48)31-38-33-65-42-19-7-6-17-40(38)42;1-42-29(22-35(54)55)39(61)47-30(23-45-32(50)24-48(25-36(56)57)26-37(58)59)40(62)46-28(38(41)60)14-12-13-17-43-33(51)27-64-21-20-63-19-18-44-31(49)15-10-8-6-4-2-3-5-7-9-11-16-34(52)53/h3-7,14-17,19,25,33,41,43-50,65H,8-13,18,20-24,26-32,34,60H2,1-2H3,(H,66,76)(H,67,82)(H,68,79)(H,69,81)(H,70,77)(H,71,78)(H,72,80)(H4,61,62,64);28-30,42H,2-27H2,1H3,(H2,41,60)(H,43,51)(H,44,49)(H,45,50)(H,46,62)(H,47,61)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t41-,43-,44-,45+,46-,47-,48-,49-,50-;28-,29-,30-/m00/s1
• InChIKey: JKXDRBCGJJNDSK-WROPNNLUSA-N
• XLogP: -1.05
• TPSA: 751.48 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 29
• Rotatable Bonds: 62
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2143.57
LogP ≤ 5	-1.05
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]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid?

The IUPAC name of (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid (CID 158946637) is (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic 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]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid?

The canonical SMILES for (2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid is CC(=O)N[C@H]1CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(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](CC(=O)O)C(=O)N[C@@H](CNC(=O)CN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCC(=O)O)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]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid?

The InChIKey is JKXDRBCGJJNDSK-WROPNNLUSA-N. The full InChI is InChI=1S/C59H81N15O10S2.C40H70N8O16/c1-35(75)41(18-8-9-24-60)67-56(82)49-21-12-27-73(49)58(84)50-22-13-28-74(50)57(83)48-34-86-85-29-23-44(66-36(2)76)52(78)71-47(32-39-16-10-25-63-39)55(81)69-45(30-37-14-4-3-5-15-37)53(79)68-43(20-11-26-64-59(61)62)51(77)70-46(54(80)72-48)31-38-33-65-42-19-7-6-17-40(38)42;1-42-29(22-35(54)55)39(61)47-30(23-45-32(50)24-48(25-36(56)57)26-37(58)59)40(62)46-28(38(41)60)14-12-13-17-43-33(51)27-64-21-20-63-19-18-44-31(49)15-10-8-6-4-2-3-5-7-9-11-16-34(52)53/h3-7,14-17,19,25,33,41,43-50,65H,8-13,18,20-24,26-32,34,60H2,1-2H3,(H,66,76)(H,67,82)(H,68,79)(H,69,81)(H,70,77)(H,71,78)(H,72,80)(H4,61,62,64);28-30,42H,2-27H2,1H3,(H2,41,60)(H,43,51)(H,44,49)(H,45,50)(H,46,62)(H,47,61)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t41-,43-,44-,45+,46-,47-,48-,49-,50-;28-,29-,30-/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]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid?

(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid has a molecular weight of 2143.57 g/mol, XLogP of -1.05, 62 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]-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]pyrrolidine-2-carboxamide;14-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid is sourced from PubChem (CID 158946637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).