(3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid

C74H118ClN13O15 — CID 44582357

IUPAC(3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid
SMILESCC[C@H](C)[C@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)N[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)[C@@H](C)CC)Cc1c[nH]c2cc(Cl)ccc12)[C@@H](C)CC)CC(C)C)NC(=O)C[C@@H](N)CCCN
InChIInChI=1S/C74H118ClN13O15/c1-9-45(6)59(86-63(89)33-51(78)19-15-27-76)40-69(95)83-55(29-44(4)5)36-64(90)81-53(22-25-72(98)99)35-68(94)88-61(47(8)11-3)42-71(97)85-57(31-49-43-79-62-32-50(75)21-24-58(49)62)38-66(92)80-52(20-16-28-77)34-67(93)87-60(46(7)10-2)41-70(96)84-56(30-48-17-13-12-14-18-48)37-65(91)82-54(39-74(102)103)23-26-73(100)101/h12-14,17-18,21,24,32,43-47,51-57,59-61,79H,9-11,15-16,19-20,22-23,25-31,33-42,76-78H2,1-8H3,(H,80,92)(H,81,90)(H,82,91)(H,83,95)(H,84,96)(H,85,97)(H,86,89)(H,87,93)(H,88,94)(H,98,99)(H,100,101)(H,102,103)/t45-,46-,47-,51-,52-,53-,54-,55-,56-,57-,59-,60-,61-/m0/s1
InChIKeyKTMHBQBNPGVRDY-DQESOWPFSA-N
MW1465.29 g/mol
LogP5.67
Rot. Bonds53

About (3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid

(3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid (PubChem CID 44582357) has the molecular formula C74H118ClN13O15 and a molecular weight of 1465.29 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid
PubChem CID44582357
Molecular FormulaC74H118ClN13O15
Molecular Weight1465.29 g/mol
Exact Mass1463.86
IUPAC Name(3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid
SMILESCC[C@H](C)[C@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)N[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)[C@@H](C)CC)Cc1c[nH]c2cc(Cl)ccc12)[C@@H](C)CC)CC(C)C)NC(=O)C[C@@H](N)CCCN
InChIInChI=1S/C74H118ClN13O15/c1-9-45(6)59(86-63(89)33-51(78)19-15-27-76)40-69(95)83-55(29-44(4)5)36-64(90)81-53(22-25-72(98)99)35-68(94)88-61(47(8)11-3)42-71(97)85-57(31-49-43-79-62-32-50(75)21-24-58(49)62)38-66(92)80-52(20-16-28-77)34-67(93)87-60(46(7)10-2)41-70(96)84-56(30-48-17-13-12-14-18-48)37-65(91)82-54(39-74(102)103)23-26-73(100)101/h12-14,17-18,21,24,32,43-47,51-57,59-61,79H,9-11,15-16,19-20,22-23,25-31,33-42,76-78H2,1-8H3,(H,80,92)(H,81,90)(H,82,91)(H,83,95)(H,84,96)(H,85,97)(H,86,89)(H,87,93)(H,88,94)(H,98,99)(H,100,101)(H,102,103)/t45-,46-,47-,51-,52-,53-,54-,55-,56-,57-,59-,60-,61-/m0/s1
InChIKeyKTMHBQBNPGVRDY-DQESOWPFSA-N
XLogP5.67
TPSA467.65 Ų
H-Bond Donors16
H-Bond Acceptors15
Rotatable Bonds53
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001465.29
LogP ≤ 55.67
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1015

Analyze (3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(3S)-3-[[(3R)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3R)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[3-[[(3S)-3,6-diaminohexanoyl]amino]propanoylamino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid
CID 88909369
(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-5-methylhexanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
CID 6605009
(3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide
CID 11125209
3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(3-fluorophenyl)butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid
CID 45270621
(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 23630520
(4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide
CID 58709641
3-[[(3S)-3-[[3-[[(3S)-5-amino-3-[[3-[[3-[[(3S)-4-carboxy-3-[[(3S)-3-[[3-[[(3S)-3,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]pentanedioic acid
CID 45270620
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18293688
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 18293761
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanamide
CID 71481192
(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 10219028
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 101385267

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid?
The IUPAC name of (3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid (CID 44582357) is (3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid.
What is the SMILES notation for (3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid?
The canonical SMILES for (3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid is CC[C@H](C)[C@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)N[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)[C@@H](C)CC)Cc1c[nH]c2cc(Cl)ccc12)[C@@H](C)CC)CC(C)C)NC(=O)C[C@@H](N)CCCN.
What is the InChIKey of (3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid?
The InChIKey is KTMHBQBNPGVRDY-DQESOWPFSA-N. The full InChI is InChI=1S/C74H118ClN13O15/c1-9-45(6)59(86-63(89)33-51(78)19-15-27-76)40-69(95)83-55(29-44(4)5)36-64(90)81-53(22-25-72(98)99)35-68(94)88-61(47(8)11-3)42-71(97)85-57(31-49-43-79-62-32-50(75)21-24-58(49)62)38-66(92)80-52(20-16-28-77)34-67(93)87-60(46(7)10-2)41-70(96)84-56(30-48-17-13-12-14-18-48)37-65(91)82-54(39-74(102)103)23-26-73(100)101/h12-14,17-18,21,24,32,43-47,51-57,59-61,79H,9-11,15-16,19-20,22-23,25-31,33-42,76-78H2,1-8H3,(H,80,92)(H,81,90)(H,82,91)(H,83,95)(H,84,96)(H,85,97)(H,86,89)(H,87,93)(H,88,94)(H,98,99)(H,100,101)(H,102,103)/t45-,46-,47-,51-,52-,53-,54-,55-,56-,57-,59-,60-,61-/m0/s1.
What are the key properties of (3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid?
(3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid has a molecular weight of 1465.29 g/mol, XLogP of 5.67, 53 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-6-amino-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-5-carboxy-3-[[(3S)-3-[[(3S,4S)-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-methylhexanoyl]amino]-5-methylhexanoyl]amino]pentanoyl]amino]-4-methylhexanoyl]amino]-4-(6-chloro-1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-4-methylhexanoyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid is sourced from PubChem (CID 44582357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).