(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C48H72N6O10 — CID 175730011

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIInChI=1S/C48H72N6O10/c1-28(2)22-35(41(56)52-37(44(59)60)23-29(3)4)50-42(57)36(24-30-18-20-32(21-19-30)63-47(8,9)10)51-43(58)38(27-62-46(5,6)7)53-40(55)34(49)25-31-26-54(45(61)64-48(11,12)13)39-17-15-14-16-33(31)39/h14-21,26,28-29,34-38H,22-25,27,49H2,1-13H3,(H,50,57)(H,51,58)(H,52,56)(H,53,55)(H,59,60)/t34-,35+,36-,37-,38-/m0/s1
InChIKeyAOFLXORXZKSHIP-VNACGOBZSA-N
MW893.14 g/mol
LogP5.65
Rot. Bonds20

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 175730011) has the molecular formula C48H72N6O10 and a molecular weight of 893.14 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID175730011
Molecular FormulaC48H72N6O10
Molecular Weight893.14 g/mol
Exact Mass892.53
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIInChI=1S/C48H72N6O10/c1-28(2)22-35(41(56)52-37(44(59)60)23-29(3)4)50-42(57)36(24-30-18-20-32(21-19-30)63-47(8,9)10)51-43(58)38(27-62-46(5,6)7)53-40(55)34(49)25-31-26-54(45(61)64-48(11,12)13)39-17-15-14-16-33(31)39/h14-21,26,28-29,34-38H,22-25,27,49H2,1-13H3,(H,50,57)(H,51,58)(H,52,56)(H,53,55)(H,59,60)/t34-,35+,36-,37-,38-/m0/s1
InChIKeyAOFLXORXZKSHIP-VNACGOBZSA-N
XLogP5.65
TPSA229.41 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500893.14
LogP ≤ 55.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
CID 175853637
tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
CID 175853096
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118707029
(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-aminopropanoyl]indol-3-yl]propanoyl]amino]-4-methylpentanoic acid
CID 56989403
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 71368902
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid
CID 71748341
(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 165116982
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
tert-butyl 3-[(2S)-3-(benzylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 10794204
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175741934
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 175730011) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is AOFLXORXZKSHIP-VNACGOBZSA-N. The full InChI is InChI=1S/C48H72N6O10/c1-28(2)22-35(41(56)52-37(44(59)60)23-29(3)4)50-42(57)36(24-30-18-20-32(21-19-30)63-47(8,9)10)51-43(58)38(27-62-46(5,6)7)53-40(55)34(49)25-31-26-54(45(61)64-48(11,12)13)39-17-15-14-16-33(31)39/h14-21,26,28-29,34-38H,22-25,27,49H2,1-13H3,(H,50,57)(H,51,58)(H,52,56)(H,53,55)(H,59,60)/t34-,35+,36-,37-,38-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 893.14 g/mol, XLogP of 5.65, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175730011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).