(3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C49H71N9O11 — CID 10234959

IUPAC(3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C49H71N9O11/c1-10-28(8)41(58-43(62)33(50)23-38(59)60)48(67)54-36(21-30-16-12-11-13-17-30)45(64)53-35(20-25(2)3)44(63)52-29(9)42(61)56-40(27(6)7)47(66)57-39(26(4)5)46(65)55-37(49(68)69)22-31-24-51-34-19-15-14-18-32(31)34/h11-19,24-29,33,35-37,39-41,51H,10,20-23,50H2,1-9H3,(H,52,63)(H,53,64)(H,54,67)(H,55,65)(H,56,61)(H,57,66)(H,58,62)(H,59,60)(H,68,69)/t28-,29-,33-,35-,36-,37-,39-,40-,41-/m0/s1
InChIKeyPEVQTTMFUYLYMP-QUTMSNJOSA-N
MW962.16 g/mol
LogP1.66
Rot. Bonds27

About (3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10234959) has the molecular formula C49H71N9O11 and a molecular weight of 962.16 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID10234959
Molecular FormulaC49H71N9O11
Molecular Weight962.16 g/mol
Exact Mass961.53
IUPAC Name(3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C49H71N9O11/c1-10-28(8)41(58-43(62)33(50)23-38(59)60)48(67)54-36(21-30-16-12-11-13-17-30)45(64)53-35(20-25(2)3)44(63)52-29(9)42(61)56-40(27(6)7)47(66)57-39(26(4)5)46(65)55-37(49(68)69)22-31-24-51-34-19-15-14-18-32(31)34/h11-19,24-29,33,35-37,39-41,51H,10,20-23,50H2,1-9H3,(H,52,63)(H,53,64)(H,54,67)(H,55,65)(H,56,61)(H,57,66)(H,58,62)(H,59,60)(H,68,69)/t28-,29-,33-,35-,36-,37-,39-,40-,41-/m0/s1
InChIKeyPEVQTTMFUYLYMP-QUTMSNJOSA-N
XLogP1.66
TPSA320.11 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.16
LogP ≤ 51.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251887
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250314
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254363
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19945853
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18302205
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18301524
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250474
2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18246854
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250294
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 22706362
3-amino-4-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247899
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22702843

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 10234959) is (3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is PEVQTTMFUYLYMP-QUTMSNJOSA-N. The full InChI is InChI=1S/C49H71N9O11/c1-10-28(8)41(58-43(62)33(50)23-38(59)60)48(67)54-36(21-30-16-12-11-13-17-30)45(64)53-35(20-25(2)3)44(63)52-29(9)42(61)56-40(27(6)7)47(66)57-39(26(4)5)46(65)55-37(49(68)69)22-31-24-51-34-19-15-14-18-32(31)34/h11-19,24-29,33,35-37,39-41,51H,10,20-23,50H2,1-9H3,(H,52,63)(H,53,64)(H,54,67)(H,55,65)(H,56,61)(H,57,66)(H,58,62)(H,59,60)(H,68,69)/t28-,29-,33-,35-,36-,37-,39-,40-,41-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 962.16 g/mol, XLogP of 1.66, 27 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10234959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).