(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C36H43N5O7 — CID 10100847

IUPAC(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C36H43N5O7/c1-36(18-25-19-38-27-10-6-5-9-26(25)27,41-35(47)48-31-23-12-21-11-22(14-23)15-24(31)13-21)34(46)40-29(17-30(42)43)33(45)39-28(32(37)44)16-20-7-3-2-4-8-20/h2-10,19,21-24,28-29,31,38H,11-18H2,1H3,(H2,37,44)(H,39,45)(H,40,46)(H,41,47)(H,42,43)/t21?,22?,23?,24?,28-,29-,31?,36+/m0/s1
InChIKeyHUXWGERDFAVQEV-XMQDBCGHSA-N
MW657.77 g/mol
LogP3.19
Rot. Bonds13

About (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10100847) has the molecular formula C36H43N5O7 and a molecular weight of 657.77 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID10100847
Molecular FormulaC36H43N5O7
Molecular Weight657.77 g/mol
Exact Mass657.32
IUPAC Name(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C36H43N5O7/c1-36(18-25-19-38-27-10-6-5-9-26(25)27,41-35(47)48-31-23-12-21-11-22(14-23)15-24(31)13-21)34(46)40-29(17-30(42)43)33(45)39-28(32(37)44)16-20-7-3-2-4-8-20/h2-10,19,21-24,28-29,31,38H,11-18H2,1H3,(H2,37,44)(H,39,45)(H,40,46)(H,41,47)(H,42,43)/t21?,22?,23?,24?,28-,29-,31?,36+/m0/s1
InChIKeyHUXWGERDFAVQEV-XMQDBCGHSA-N
XLogP3.19
TPSA192.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 53.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(2R)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
CID 14802521
ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate
CID 10371967
2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetic acid
CID 18338541
4-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
CID 18386748
tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67820080
2-adamantyl N-[(2R)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 10791209
(3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid
CID 118718880
3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid
CID 14802543
4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid
CID 14802507
(3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid
CID 70682643
2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 15673182
2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate
CID 15754545

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 10100847) is (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HUXWGERDFAVQEV-XMQDBCGHSA-N. The full InChI is InChI=1S/C36H43N5O7/c1-36(18-25-19-38-27-10-6-5-9-26(25)27,41-35(47)48-31-23-12-21-11-22(14-23)15-24(31)13-21)34(46)40-29(17-30(42)43)33(45)39-28(32(37)44)16-20-7-3-2-4-8-20/h2-10,19,21-24,28-29,31,38H,11-18H2,1H3,(H2,37,44)(H,39,45)(H,40,46)(H,41,47)(H,42,43)/t21?,22?,23?,24?,28-,29-,31?,36+/m0/s1.
What are the key properties of (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 657.77 g/mol, XLogP of 3.19, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10100847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).