(3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid

C42H47N9O10 — CID 73350326

IUPAC(3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C42H47N9O10/c1-25(37(43)54)47-38(55)32(16-28-19-45-31-15-9-8-14-30(28)31)48-41(58)35(23-60-21-26-10-4-2-5-11-26)50-40(57)34(18-36(52)53)49-39(56)33(17-29-20-44-24-46-29)51-42(59)61-22-27-12-6-3-7-13-27/h2-15,19-20,24-25,32-35,45H,16-18,21-23H2,1H3,(H2,43,54)(H,44,46)(H,47,55)(H,48,58)(H,49,56)(H,50,57)(H,51,59)(H,52,53)/t25-,32+,33+,34-,35+/m0/s1
InChIKeyNOSBFCUVWZSJIM-YEEXTYRUSA-N
MW837.89 g/mol
LogP1.11
Rot. Bonds22

About (3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 73350326) has the molecular formula C42H47N9O10 and a molecular weight of 837.89 g/mol. Its IUPAC name is (3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid
PubChem CID73350326
Molecular FormulaC42H47N9O10
Molecular Weight837.89 g/mol
Exact Mass837.34
IUPAC Name(3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C42H47N9O10/c1-25(37(43)54)47-38(55)32(16-28-19-45-31-15-9-8-14-30(28)31)48-41(58)35(23-60-21-26-10-4-2-5-11-26)50-40(57)34(18-36(52)53)49-39(56)33(17-29-20-44-24-46-29)51-42(59)61-22-27-12-6-3-7-13-27/h2-15,19-20,24-25,32-35,45H,16-18,21-23H2,1H3,(H2,43,54)(H,44,46)(H,47,55)(H,48,58)(H,49,56)(H,50,57)(H,51,59)(H,52,53)/t25-,32+,33+,34-,35+/m0/s1
InChIKeyNOSBFCUVWZSJIM-YEEXTYRUSA-N
XLogP1.11
TPSA288.82 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.89
LogP ≤ 51.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid (CID 73350326) is (3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of (3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is NOSBFCUVWZSJIM-YEEXTYRUSA-N. The full InChI is InChI=1S/C42H47N9O10/c1-25(37(43)54)47-38(55)32(16-28-19-45-31-15-9-8-14-30(28)31)48-41(58)35(23-60-21-26-10-4-2-5-11-26)50-40(57)34(18-36(52)53)49-39(56)33(17-29-20-44-24-46-29)51-42(59)61-22-27-12-6-3-7-13-27/h2-15,19-20,24-25,32-35,45H,16-18,21-23H2,1H3,(H2,43,54)(H,44,46)(H,47,55)(H,48,58)(H,49,56)(H,50,57)(H,51,59)(H,52,53)/t25-,32+,33+,34-,35+/m0/s1.
What are the key properties of (3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 837.89 g/mol, XLogP of 1.11, 22 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73350326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).