(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C35H40N6O5 — CID 44555372

IUPAC(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C35H40N6O5/c1-22(32(43)38-20-24-8-3-2-4-9-24)39-33(44)30(19-25-21-37-29-11-6-5-10-27(25)29)40-34(45)31-12-7-17-41(31)35(46)28(36)18-23-13-15-26(42)16-14-23/h2-6,8-11,13-16,21-22,28,30-31,37,42H,7,12,17-20,36H2,1H3,(H,38,43)(H,39,44)(H,40,45)/t22-,28+,30+,31+/m1/s1
InChIKeyIRQJYTHTLNHEDS-QVBNWNEOSA-N
MW624.74 g/mol
LogP2.28
Rot. Bonds12

About (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]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-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 44555372) has the molecular formula C35H40N6O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]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-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID44555372
Molecular FormulaC35H40N6O5
Molecular Weight624.74 g/mol
Exact Mass624.31
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C35H40N6O5/c1-22(32(43)38-20-24-8-3-2-4-9-24)39-33(44)30(19-25-21-37-29-11-6-5-10-27(25)29)40-34(45)31-12-7-17-41(31)35(46)28(36)18-23-13-15-26(42)16-14-23/h2-6,8-11,13-16,21-22,28,30-31,37,42H,7,12,17-20,36H2,1H3,(H,38,43)(H,39,44)(H,40,45)/t22-,28+,30+,31+/m1/s1
InChIKeyIRQJYTHTLNHEDS-QVBNWNEOSA-N
XLogP2.28
TPSA169.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 52.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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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-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]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-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 44555372) is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]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-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]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-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is IRQJYTHTLNHEDS-QVBNWNEOSA-N. The full InChI is InChI=1S/C35H40N6O5/c1-22(32(43)38-20-24-8-3-2-4-9-24)39-33(44)30(19-25-21-37-29-11-6-5-10-27(25)29)40-34(45)31-12-7-17-41(31)35(46)28(36)18-23-13-15-26(42)16-14-23/h2-6,8-11,13-16,21-22,28,30-31,37,42H,7,12,17-20,36H2,1H3,(H,38,43)(H,39,44)(H,40,45)/t22-,28+,30+,31+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]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-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 624.74 g/mol, XLogP of 2.28, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44555372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).