(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

C68H107N13O15 — CID 88909369

IUPAC(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
SMILESCC(C)C[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(C)C)Cc1c[nH]c2ccccc12)C(C)C)NC(=O)CCNC(=O)C[C@@H](N)CCCN
InChIInChI=1S/C68H107N13O15/c1-41(2)28-50(77-57(82)24-27-72-58(83)31-46(71)16-12-25-69)34-59(84)75-48(20-22-66(91)92)33-63(88)81-56(43(5)6)39-65(90)79-52(30-45-40-73-54-19-11-10-18-53(45)54)36-61(86)74-47(17-13-26-70)32-62(87)80-55(42(3)4)38-64(89)78-51(29-44-14-8-7-9-15-44)35-60(85)76-49(37-68(95)96)21-23-67(93)94/h7-11,14-15,18-19,40-43,46-52,55-56,73H,12-13,16-17,20-39,69-71H2,1-6H3,(H,72,83)(H,74,86)(H,75,84)(H,76,85)(H,77,82)(H,78,89)(H,79,90)(H,80,87)(H,81,88)(H,91,92)(H,93,94)(H,95,96)/t46-,47-,48-,49-,50-,51-,52-,55+,56+/m0/s1
InChIKeyPZHDZPPIOGJQNJ-TWENHVOCSA-N
MW1346.68 g/mol
LogP2.83
Rot. Bonds49

About (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

(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 (PubChem CID 88909369) has the molecular formula C68H107N13O15 and a molecular weight of 1346.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88909369
Molecular FormulaC68H107N13O15
Molecular Weight1346.68 g/mol
Exact Mass1345.80
IUPAC Name(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
SMILESCC(C)C[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(C)C)Cc1c[nH]c2ccccc12)C(C)C)NC(=O)CCNC(=O)C[C@@H](N)CCCN
InChIInChI=1S/C68H107N13O15/c1-41(2)28-50(77-57(82)24-27-72-58(83)31-46(71)16-12-25-69)34-59(84)75-48(20-22-66(91)92)33-63(88)81-56(43(5)6)39-65(90)79-52(30-45-40-73-54-19-11-10-18-53(45)54)36-61(86)74-47(17-13-26-70)32-62(87)80-55(42(3)4)38-64(89)78-51(29-44-14-8-7-9-15-44)35-60(85)76-49(37-68(95)96)21-23-67(93)94/h7-11,14-15,18-19,40-43,46-52,55-56,73H,12-13,16-17,20-39,69-71H2,1-6H3,(H,72,83)(H,74,86)(H,75,84)(H,76,85)(H,77,82)(H,78,89)(H,79,90)(H,80,87)(H,81,88)(H,91,92)(H,93,94)(H,95,96)/t46-,47-,48-,49-,50-,51-,52-,55+,56+/m0/s1
InChIKeyPZHDZPPIOGJQNJ-TWENHVOCSA-N
XLogP2.83
TPSA467.65 Ų
H-Bond Donors16
H-Bond Acceptors15
Rotatable Bonds49
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.68
LogP ≤ 52.83
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1015

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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
4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 18298860
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 19944251
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
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 10235913
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
4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 11845494
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 118569941

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[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(C)C)Cc1c[nH]c2ccccc12)C(C)C)NC(=O)CCNC(=O)C[C@@H](N)CCCN.
What is the InChIKey of (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?
The InChIKey is PZHDZPPIOGJQNJ-TWENHVOCSA-N. The full InChI is InChI=1S/C68H107N13O15/c1-41(2)28-50(77-57(82)24-27-72-58(83)31-46(71)16-12-25-69)34-59(84)75-48(20-22-66(91)92)33-63(88)81-56(43(5)6)39-65(90)79-52(30-45-40-73-54-19-11-10-18-53(45)54)36-61(86)74-47(17-13-26-70)32-62(87)80-55(42(3)4)38-64(89)78-51(29-44-14-8-7-9-15-44)35-60(85)76-49(37-68(95)96)21-23-67(93)94/h7-11,14-15,18-19,40-43,46-52,55-56,73H,12-13,16-17,20-39,69-71H2,1-6H3,(H,72,83)(H,74,86)(H,75,84)(H,76,85)(H,77,82)(H,78,89)(H,79,90)(H,80,87)(H,81,88)(H,91,92)(H,93,94)(H,95,96)/t46-,47-,48-,49-,50-,51-,52-,55+,56+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1346.68 g/mol, XLogP of 2.83, 49 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88909369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).