(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid

C68H85ClN20O15 — CID 135504028

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid (PubChem CID 135504028) has the molecular formula C68H85ClN20O15 and a molecular weight of 1458.01 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid
• PubChem CID: 135504028
• Molecular Formula: C68H85ClN20O15
• Molecular Weight: 1458.01 g/mol
• Exact Mass: 1456.62
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid
• SMILES: CC(=O)N[C@H]1CC(=O)NCC(=O)NC[C@@H](C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)O)NC(=O)[C@H](CC(=O)N=[N+]=[N-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
• InChI: InChI=1S/C68H85ClN20O15/c1-35(2)24-46(58(94)79-45(14-8-22-74-68(71)72)66(102)89-23-9-15-54(89)65(101)85-52(31-70)67(103)104)80-60(96)48(27-38-16-19-39-10-4-5-11-40(39)25-38)82-64(100)53-33-76-57(93)34-77-55(91)29-50(78-36(3)90)62(98)81-47(26-37-17-20-42(69)21-18-37)59(95)83-49(28-41-32-75-44-13-7-6-12-43(41)44)61(97)84-51(63(99)86-53)30-56(92)87-88-73/h4-7,10-13,16-21,25,32,35,45-54,75H,8-9,14-15,22-24,26-31,33-34,70H2,1-3H3,(H,76,93)(H,77,91)(H,78,90)(H,79,94)(H,80,96)(H,81,98)(H,82,100)(H,83,95)(H,84,97)(H,85,101)(H,86,99)(H,103,104)(H4,71,72,74)/t45-,46-,47+,48+,49+,50-,51-,52-,53-,54-/m0/s1
• InChIKey: DZBLIGBALMLJFN-FULBCSEQSA-N
• XLogP: -1.62
• TPSA: 549.75 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.01
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid (CID 135504028) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid is CC(=O)N[C@H]1CC(=O)NCC(=O)NC[C@@H](C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)O)NC(=O)[C@H](CC(=O)N=[N+]=[N-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid?

The InChIKey is DZBLIGBALMLJFN-FULBCSEQSA-N. The full InChI is InChI=1S/C68H85ClN20O15/c1-35(2)24-46(58(94)79-45(14-8-22-74-68(71)72)66(102)89-23-9-15-54(89)65(101)85-52(31-70)67(103)104)80-60(96)48(27-38-16-19-39-10-4-5-11-40(39)25-38)82-64(100)53-33-76-57(93)34-77-55(91)29-50(78-36(3)90)62(98)81-47(26-37-17-20-42(69)21-18-37)59(95)83-49(28-41-32-75-44-13-7-6-12-43(41)44)61(97)84-51(63(99)86-53)30-56(92)87-88-73/h4-7,10-13,16-21,25,32,35,45-54,75H,8-9,14-15,22-24,26-31,33-34,70H2,1-3H3,(H,76,93)(H,77,91)(H,78,90)(H,79,94)(H,80,96)(H,81,98)(H,82,100)(H,83,95)(H,84,97)(H,85,101)(H,86,99)(H,103,104)(H4,71,72,74)/t45-,46-,47+,48+,49+,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid has a molecular weight of 1458.01 g/mol, XLogP of -1.62, 26 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(6S,9S,12R,15R,18S)-18-acetamido-9-(2-azido-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid is sourced from PubChem (CID 135504028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).