(6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide

(6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide (PubChem CID 167616962) has the molecular formula C71H102ClN13O10 and a molecular weight of 1333.13 g/mol. Its IUPAC name is (6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide.

Molecular Properties

Compound Name	(6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide
PubChem CID	167616962
Molecular Formula	C71H102ClN13O10
Molecular Weight	1333.13 g/mol
Exact Mass	1331.76
IUPAC Name	(6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide
SMILES	CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H]1CCCCn2cc(nn2)C[C@@H](NC(C)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(N)=O
InChI	InChI=1S/C71H102ClN13O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-29-65(89)75-39-22-19-26-58(66(74)90)78-68(92)59-28-20-23-40-85-47-54(83-84-85)45-63(77-48(2)86)71(95)82-62(43-52-46-76-57-25-17-16-24-56(52)57)70(94)80-60(27-18-21-38-73)69(93)81-61(42-50-32-36-55(87)37-33-50)64(88)44-51(67(91)79-59)41-49-30-34-53(72)35-31-49/h16-17,24-25,30-37,46-47,51,58-63,76,87H,3-15,18-23,26-29,38-45,73H2,1-2H3,(H2,74,90)(H,75,89)(H,77,86)(H,78,92)(H,79,91)(H,80,94)(H,81,93)(H,82,95)/t51-,58-,59-,60+,61+,62+,63-/m1/s1
InChIKey	JIPZEJQKGKGMND-ZKLJKNNHSA-N
XLogP	7.46
TPSA	356.61 Å²
H-Bond Donors	11
H-Bond Acceptors	14
Rotatable Bonds	33
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1333.13
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze (6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

The IUPAC name of (6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide (CID 167616962) is (6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide.

What is the SMILES notation for (6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

The canonical SMILES for (6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide is CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H]1CCCCn2cc(nn2)C[C@@H](NC(C)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(N)=O.

What is the InChIKey of (6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

The InChIKey is JIPZEJQKGKGMND-ZKLJKNNHSA-N. The full InChI is InChI=1S/C71H102ClN13O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-29-65(89)75-39-22-19-26-58(66(74)90)78-68(92)59-28-20-23-40-85-47-54(83-84-85)45-63(77-48(2)86)71(95)82-62(43-52-46-76-57-25-17-16-24-56(52)57)70(94)80-60(27-18-21-38-73)69(93)81-61(42-50-32-36-55(87)37-33-50)64(88)44-51(67(91)79-59)41-49-30-34-53(72)35-31-49/h16-17,24-25,30-37,46-47,51,58-63,76,87H,3-15,18-23,26-29,38-45,73H2,1-2H3,(H2,74,90)(H,75,89)(H,77,86)(H,78,92)(H,79,91)(H,80,94)(H,81,93)(H,82,95)/t51-,58-,59-,60+,61+,62+,63-/m1/s1.

What are the key properties of (6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

Where does this data come from?

All data for (6R,9R,12S,15S,18S,21R)-21-acetamido-15-(4-aminobutyl)-N-[(2R)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide is sourced from PubChem (CID 167616962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).