2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid

C68H100N16O21 — CID 177437765

About 2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid

2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid (PubChem CID 177437765) has the molecular formula C68H100N16O21 and a molecular weight of 1477.64 g/mol. Its IUPAC name is 2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid
• PubChem CID: 177437765
• Molecular Formula: C68H100N16O21
• Molecular Weight: 1477.64 g/mol
• Exact Mass: 1476.72
• IUPAC Name: 2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid
• SMILES: CCCCCCCCC(O)CC(=O)N[C@H](CO)C(=O)NC1C(=O)NC(CCN)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC([C@@H](C)CC)C(=O)N[C@@H](CCN)C(=O)NC(Cc2ccccc2)C(=O)O[C@@H]1C
• InChI: InChI=1S/C68H100N16O21/c1-5-7-8-9-10-14-19-40(86)28-52(88)77-50(35-85)65(101)84-58-37(4)105-68(104)49(26-38-17-12-11-13-18-38)82-62(98)44(23-25-70)78-66(102)57(36(3)6-2)83-64(100)45(27-39-32-72-42-21-16-15-20-41(39)42)75-53(89)33-73-60(96)48(31-56(93)94)81-63(99)46(29-51(71)87)76-54(90)34-74-59(95)47(30-55(91)92)80-61(97)43(22-24-69)79-67(58)103/h11-13,15-18,20-21,32,36-37,40,43-50,57-58,72,85-86H,5-10,14,19,22-31,33-35,69-70H2,1-4H3,(H2,71,87)(H,73,96)(H,74,95)(H,75,89)(H,76,90)(H,77,88)(H,78,102)(H,79,103)(H,80,97)(H,81,99)(H,82,98)(H,83,100)(H,84,101)(H,91,92)(H,93,94)/t36-,37+,40?,43?,44-,45-,46+,47-,48+,49?,50+,57?,58?/m0/s1
• InChIKey: XUIXZGCMTCFOAO-HCDVRUFXSA-N
• XLogP: -4.96
• TPSA: 601.48 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.64
LogP ≤ 5	-4.96
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid?

The IUPAC name of 2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid (CID 177437765) is 2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid.

What is the SMILES notation for 2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid?

The canonical SMILES for 2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid is CCCCCCCCC(O)CC(=O)N[C@H](CO)C(=O)NC1C(=O)NC(CCN)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC([C@@H](C)CC)C(=O)N[C@@H](CCN)C(=O)NC(Cc2ccccc2)C(=O)O[C@@H]1C.

What is the InChIKey of 2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid?

The InChIKey is XUIXZGCMTCFOAO-HCDVRUFXSA-N. The full InChI is InChI=1S/C68H100N16O21/c1-5-7-8-9-10-14-19-40(86)28-52(88)77-50(35-85)65(101)84-58-37(4)105-68(104)49(26-38-17-12-11-13-18-38)82-62(98)44(23-25-70)78-66(102)57(36(3)6-2)83-64(100)45(27-39-32-72-42-21-16-15-20-41(39)42)75-53(89)33-73-60(96)48(31-56(93)94)81-63(99)46(29-51(71)87)76-54(90)34-74-59(95)47(30-55(91)92)80-61(97)43(22-24-69)79-67(58)103/h11-13,15-18,20-21,32,36-37,40,43-50,57-58,72,85-86H,5-10,14,19,22-31,33-35,69-70H2,1-4H3,(H2,71,87)(H,73,96)(H,74,95)(H,75,89)(H,76,90)(H,77,88)(H,78,102)(H,79,103)(H,80,97)(H,81,99)(H,82,98)(H,83,100)(H,84,101)(H,91,92)(H,93,94)/t36-,37+,40?,43?,44-,45-,46+,47-,48+,49?,50+,57?,58?/m0/s1.

What are the key properties of 2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid?

2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid has a molecular weight of 1477.64 g/mol, XLogP of -4.96, 29 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,12S,18R,21R,27S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-(3-hydroxyundecanoylamino)propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid is sourced from PubChem (CID 177437765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).