N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide

N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide (PubChem CID 167627631) has the molecular formula C76H110ClN13O11 and a molecular weight of 1417.25 g/mol. Its IUPAC name is N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide.

Molecular Properties

Compound Name	N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide
PubChem CID	167627631
Molecular Formula	C76H110ClN13O11
Molecular Weight	1417.25 g/mol
Exact Mass	1415.81
IUPAC Name	N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide
SMILES	CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](CC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](NC(=O)CN2CCOCC2)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/C76H110ClN13O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28-70(94)80-38-21-18-23-55(72(79)96)47-68(92)63-26-19-22-39-90-51-59(87-88-90)49-67(82-71(95)52-89-40-42-101-43-41-89)76(100)86-66(46-57-50-81-62-25-16-15-24-61(57)62)75(99)84-64(27-17-20-37-78)74(98)85-65(45-54-31-35-60(91)36-32-54)69(93)48-56(73(97)83-63)44-53-29-33-58(77)34-30-53/h15-16,24-25,29-36,50-51,55-56,63-67,81,91H,2-14,17-23,26-28,37-49,52,78H2,1H3,(H2,79,96)(H,80,94)(H,82,95)(H,83,97)(H,84,99)(H,85,98)(H,86,100)/t55-,56+,63+,64-,65-,66-,67+/m1/s1
InChIKey	SEKFOOLUYIEGEF-YDTMXLACSA-N
XLogP	7.86
TPSA	357.05 Å²
H-Bond Donors	10
H-Bond Acceptors	16
Rotatable Bonds	36
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1417.25
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide?

The IUPAC name of N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide (CID 167627631) is N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide.

What is the SMILES notation for N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide?

The canonical SMILES for N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](CC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](NC(=O)CN2CCOCC2)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 N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide?

The InChIKey is SEKFOOLUYIEGEF-YDTMXLACSA-N. The full InChI is InChI=1S/C76H110ClN13O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28-70(94)80-38-21-18-23-55(72(79)96)47-68(92)63-26-19-22-39-90-51-59(87-88-90)49-67(82-71(95)52-89-40-42-101-43-41-89)76(100)86-66(46-57-50-81-62-25-16-15-24-61(57)62)75(99)84-64(27-17-20-37-78)74(98)85-65(45-54-31-35-60(91)36-32-54)69(93)48-56(73(97)83-63)44-53-29-33-58(77)34-30-53/h15-16,24-25,29-36,50-51,55-56,63-67,81,91H,2-14,17-23,26-28,37-49,52,78H2,1H3,(H2,79,96)(H,80,94)(H,82,95)(H,83,97)(H,84,99)(H,85,98)(H,86,100)/t55-,56+,63+,64-,65-,66-,67+/m1/s1.

What are the key properties of N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide?

Where does this data come from?

All data for N-[(5R)-7-[(6S,9S,12R,15R,18R,21S)-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-[(2-morpholin-4-ylacetyl)amino]-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-dien-6-yl]-5-carbamoyl-7-oxoheptyl]hexadecanamide is sourced from PubChem (CID 167627631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).