(2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid

C38H58N6O11 — CID 56661286

IUPAC(2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC
InChIInChI=1S/C38H58N6O11/c1-10-20(5)29(42-33(48)30(21(6)11-2)43-34(49)31(36(52)53)44-37(54)55-38(7,8)9)32(47)40-25(16-22-18-39-24-15-13-12-14-23(22)24)26(45)17-27(46)41-28(19(3)4)35(50)51/h12-15,18-21,25-26,28-31,39,45H,10-11,16-17H2,1-9H3,(H,40,47)(H,41,46)(H,42,48)(H,43,49)(H,44,54)(H,50,51)(H,52,53)/t20-,21-,25+,26?,28+,29+,30+,31-/m1/s1
InChIKeyAZMVGFZDGMMMJI-YKMUQIPPSA-N
MW774.91 g/mol
LogP2.21
Rot. Bonds20

About (2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid (PubChem CID 56661286) has the molecular formula C38H58N6O11 and a molecular weight of 774.91 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid
PubChem CID56661286
Molecular FormulaC38H58N6O11
Molecular Weight774.91 g/mol
Exact Mass774.42
IUPAC Name(2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC
InChIInChI=1S/C38H58N6O11/c1-10-20(5)29(42-33(48)30(21(6)11-2)43-34(49)31(36(52)53)44-37(54)55-38(7,8)9)32(47)40-25(16-22-18-39-24-15-13-12-14-23(22)24)26(45)17-27(46)41-28(19(3)4)35(50)51/h12-15,18-21,25-26,28-31,39,45H,10-11,16-17H2,1-9H3,(H,40,47)(H,41,46)(H,42,48)(H,43,49)(H,44,54)(H,50,51)(H,52,53)/t20-,21-,25+,26?,28+,29+,30+,31-/m1/s1
InChIKeyAZMVGFZDGMMMJI-YKMUQIPPSA-N
XLogP2.21
TPSA265.35 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.91
LogP ≤ 52.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 18654289
(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 2755944
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18488644
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 67783487
benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 123810124
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 90070539
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19946029
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 3608512
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 19949020
3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid
CID 70542472
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19945230
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid (CID 56661286) is (2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid is CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC.
What is the InChIKey of (2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is AZMVGFZDGMMMJI-YKMUQIPPSA-N. The full InChI is InChI=1S/C38H58N6O11/c1-10-20(5)29(42-33(48)30(21(6)11-2)43-34(49)31(36(52)53)44-37(54)55-38(7,8)9)32(47)40-25(16-22-18-39-24-15-13-12-14-23(22)24)26(45)17-27(46)41-28(19(3)4)35(50)51/h12-15,18-21,25-26,28-31,39,45H,10-11,16-17H2,1-9H3,(H,40,47)(H,41,46)(H,42,48)(H,43,49)(H,44,54)(H,50,51)(H,52,53)/t20-,21-,25+,26?,28+,29+,30+,31-/m1/s1.
What are the key properties of (2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 774.91 g/mol, XLogP of 2.21, 20 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 56661286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).