(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid

C43H45N5O8 — CID 67911966

IUPAC(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N(C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)[C@@H]1C(c2ccc3ccccc3c2)[C@H]1c1ccccc1
InChIInChI=1S/C43H45N5O8/c1-24(44)38(51)46-33(22-34(49)50)40(53)48(39(52)32(47-42(55)56-43(2,3)4)21-29-23-45-31-17-11-10-16-30(29)31)41(54)37-35(26-13-6-5-7-14-26)36(37)28-19-18-25-12-8-9-15-27(25)20-28/h5-20,23-24,32-33,35-37,45H,21-22,44H2,1-4H3,(H,46,51)(H,47,55)(H,49,50)/t24-,32-,33-,35+,36?,37-/m0/s1
InChIKeyQAKXALZWDBUPGT-OZKVKZCTSA-N
MW759.86 g/mol
LogP5.14
Rot. Bonds12

About (3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid (PubChem CID 67911966) has the molecular formula C43H45N5O8 and a molecular weight of 759.86 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid
PubChem CID67911966
Molecular FormulaC43H45N5O8
Molecular Weight759.86 g/mol
Exact Mass759.33
IUPAC Name(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N(C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)[C@@H]1C(c2ccc3ccccc3c2)[C@H]1c1ccccc1
InChIInChI=1S/C43H45N5O8/c1-24(44)38(51)46-33(22-34(49)50)40(53)48(39(52)32(47-42(55)56-43(2,3)4)21-29-23-45-31-17-11-10-16-30(29)31)41(54)37-35(26-13-6-5-7-14-26)36(37)28-19-18-25-12-8-9-15-27(25)20-28/h5-20,23-24,32-33,35-37,45H,21-22,44H2,1-4H3,(H,46,51)(H,47,55)(H,49,50)/t24-,32-,33-,35+,36?,37-/m0/s1
InChIKeyQAKXALZWDBUPGT-OZKVKZCTSA-N
XLogP5.14
TPSA200.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.86
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 22858467
(3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 22858461
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
(3R)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 11490965
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18218546
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate
CID 67739974
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid (CID 67911966) is (3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid is C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N(C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)[C@@H]1C(c2ccc3ccccc3c2)[C@H]1c1ccccc1.
What is the InChIKey of (3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid?
The InChIKey is QAKXALZWDBUPGT-OZKVKZCTSA-N. The full InChI is InChI=1S/C43H45N5O8/c1-24(44)38(51)46-33(22-34(49)50)40(53)48(39(52)32(47-42(55)56-43(2,3)4)21-29-23-45-31-17-11-10-16-30(29)31)41(54)37-35(26-13-6-5-7-14-26)36(37)28-19-18-25-12-8-9-15-27(25)20-28/h5-20,23-24,32-33,35-37,45H,21-22,44H2,1-4H3,(H,46,51)(H,47,55)(H,49,50)/t24-,32-,33-,35+,36?,37-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid has a molecular weight of 759.86 g/mol, XLogP of 5.14, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67911966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).