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

C67H99N13O15 — CID 45270620

IUPAC3-[[(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
SMILESCC[C@@](C)(CC(=O)N[C@H](CC(=O)O)CC(=O)NC(C)(C)CC(=O)NC(CC(=O)N[C@@H](CCN)CC(=O)NC(C)(C)CC(=O)N[C@H](CC(=O)NC(CC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)Cc1ccc2ccccc2c1)NC(=O)CC(C)(C)NC(=O)C[C@@H](N)CCN
InChIInChI=1S/C67H99N13O15/c1-9-67(8,80-60(89)37-66(6,7)77-54(83)27-44(70)20-22-68)38-59(88)76-48(32-61(90)91)31-56(85)79-65(4,5)35-57(86)74-46(25-40-18-19-41-14-10-11-15-42(41)24-40)29-52(81)72-45(21-23-69)28-55(84)78-64(2,3)36-58(87)75-47(26-43-39-71-51-17-13-12-16-50(43)51)30-53(82)73-49(33-62(92)93)34-63(94)95/h10-19,24,39,44-49,71H,9,20-23,25-38,68-70H2,1-8H3,(H,72,81)(H,73,82)(H,74,86)(H,75,87)(H,76,88)(H,77,83)(H,78,84)(H,79,85)(H,80,89)(H,90,91)(H,92,93)(H,94,95)/t44-,45-,46?,47-,48-,67-/m0/s1
InChIKeyKNNAGINFQFXXJY-NSMQHDFUSA-N
MW1326.60 g/mol
LogP2.46
Rot. Bonds42

About 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

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 (PubChem CID 45270620) has the molecular formula C67H99N13O15 and a molecular weight of 1326.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID45270620
Molecular FormulaC67H99N13O15
Molecular Weight1326.60 g/mol
Exact Mass1325.74
IUPAC Name3-[[(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
SMILESCC[C@@](C)(CC(=O)N[C@H](CC(=O)O)CC(=O)NC(C)(C)CC(=O)NC(CC(=O)N[C@@H](CCN)CC(=O)NC(C)(C)CC(=O)N[C@H](CC(=O)NC(CC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)Cc1ccc2ccccc2c1)NC(=O)CC(C)(C)NC(=O)C[C@@H](N)CCN
InChIInChI=1S/C67H99N13O15/c1-9-67(8,80-60(89)37-66(6,7)77-54(83)27-44(70)20-22-68)38-59(88)76-48(32-61(90)91)31-56(85)79-65(4,5)35-57(86)74-46(25-40-18-19-41-14-10-11-15-42(41)24-40)29-52(81)72-45(21-23-69)28-55(84)78-64(2,3)36-58(87)75-47(26-43-39-71-51-17-13-12-16-50(43)51)30-53(82)73-49(33-62(92)93)34-63(94)95/h10-19,24,39,44-49,71H,9,20-23,25-38,68-70H2,1-8H3,(H,72,81)(H,73,82)(H,74,86)(H,75,87)(H,76,88)(H,77,83)(H,78,84)(H,79,85)(H,80,89)(H,90,91)(H,92,93)(H,94,95)/t44-,45-,46?,47-,48-,67-/m0/s1
InChIKeyKNNAGINFQFXXJY-NSMQHDFUSA-N
XLogP2.46
TPSA467.65 Ų
H-Bond Donors16
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001326.60
LogP ≤ 52.46
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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)-4-naphthalen-2-yl-3-[(2-phenylacetyl)amino]butanoic acid
CID 67360770
(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-[[(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-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 70202914
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide
CID 59081964
(2S)-2-amino-N-(1-hydroxy-2-methylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 64550351
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 125427538
6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 77147260
3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid
CID 64673297
(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-naphthalen-2-yl-2-(2-propanoylhydrazinyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 10190623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@](C)(CC(=O)N[C@H](CC(=O)O)CC(=O)NC(C)(C)CC(=O)NC(CC(=O)N[C@@H](CCN)CC(=O)NC(C)(C)CC(=O)N[C@H](CC(=O)NC(CC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)Cc1ccc2ccccc2c1)NC(=O)CC(C)(C)NC(=O)C[C@@H](N)CCN.
What is the InChIKey of 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?
The InChIKey is KNNAGINFQFXXJY-NSMQHDFUSA-N. The full InChI is InChI=1S/C67H99N13O15/c1-9-67(8,80-60(89)37-66(6,7)77-54(83)27-44(70)20-22-68)38-59(88)76-48(32-61(90)91)31-56(85)79-65(4,5)35-57(86)74-46(25-40-18-19-41-14-10-11-15-42(41)24-40)29-52(81)72-45(21-23-69)28-55(84)78-64(2,3)36-58(87)75-47(26-43-39-71-51-17-13-12-16-50(43)51)30-53(82)73-49(33-62(92)93)34-63(94)95/h10-19,24,39,44-49,71H,9,20-23,25-38,68-70H2,1-8H3,(H,72,81)(H,73,82)(H,74,86)(H,75,87)(H,76,88)(H,77,83)(H,78,84)(H,79,85)(H,80,89)(H,90,91)(H,92,93)(H,94,95)/t44-,45-,46?,47-,48-,67-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1326.60 g/mol, XLogP of 2.46, 42 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45270620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).