(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C33H36N6O5S — CID 122194219

IUPAC(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC=C(C(N)=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccsc1
InChIInChI=1S/C33H36N6O5S/c1-19(30(35)41)29(21-12-14-45-18-21)38-31(42)27(16-22-17-36-26-6-3-2-5-24(22)26)37-32(43)28-7-4-13-39(28)33(44)25(34)15-20-8-10-23(40)11-9-20/h2-3,5-6,8-12,14,17-18,25,27-29,36,40H,1,4,7,13,15-16,34H2,(H2,35,41)(H,37,43)(H,38,42)/t25-,27-,28-,29-/m0/s1
InChIKeyMFIHNDVLIKTORN-AMEOFWRWSA-N
MW628.76 g/mol
LogP2.42
Rot. Bonds12

About (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 122194219) has the molecular formula C33H36N6O5S and a molecular weight of 628.76 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID122194219
Molecular FormulaC33H36N6O5S
Molecular Weight628.76 g/mol
Exact Mass628.25
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC=C(C(N)=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccsc1
InChIInChI=1S/C33H36N6O5S/c1-19(30(35)41)29(21-12-14-45-18-21)38-31(42)27(16-22-17-36-26-6-3-2-5-24(22)26)37-32(43)28-7-4-13-39(28)33(44)25(34)15-20-8-10-23(40)11-9-20/h2-3,5-6,8-12,14,17-18,25,27-29,36,40H,1,4,7,13,15-16,34H2,(H2,35,41)(H,37,43)(H,38,42)/t25-,27-,28-,29-/m0/s1
InChIKeyMFIHNDVLIKTORN-AMEOFWRWSA-N
XLogP2.42
TPSA183.64 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 52.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 122194219) is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is C=C(C(N)=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccsc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is MFIHNDVLIKTORN-AMEOFWRWSA-N. The full InChI is InChI=1S/C33H36N6O5S/c1-19(30(35)41)29(21-12-14-45-18-21)38-31(42)27(16-22-17-36-26-6-3-2-5-24(22)26)37-32(43)28-7-4-13-39(28)33(44)25(34)15-20-8-10-23(40)11-9-20/h2-3,5-6,8-12,14,17-18,25,27-29,36,40H,1,4,7,13,15-16,34H2,(H2,35,41)(H,37,43)(H,38,42)/t25-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 628.76 g/mol, XLogP of 2.42, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122194219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).