(2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide

C30H36N6O5 — CID 57312011

IUPAC(2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide
SMILESC[C@@H]1CCCN1C(=O)NC([C@H](O)CCc1ccccc1)N(C(=O)c1cc2ccccc2cn1)C(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C30H36N6O5/c1-19-8-7-15-35(19)30(41)34-27(25(37)14-13-20-9-3-2-4-10-20)36(28(39)23(31)17-26(32)38)29(40)24-16-21-11-5-6-12-22(21)18-33-24/h2-6,9-12,16,18-19,23,25,27,37H,7-8,13-15,17,31H2,1H3,(H2,32,38)(H,34,41)/t19-,23+,25-,27?/m1/s1
InChIKeyGEQIDSGDRIANFH-REAJRMHRSA-N
MW560.66 g/mol
LogP1.92
Rot. Bonds10

About (2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide

(2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide (PubChem CID 57312011) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide
PubChem CID57312011
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Name(2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide
SMILESC[C@@H]1CCCN1C(=O)NC([C@H](O)CCc1ccccc1)N(C(=O)c1cc2ccccc2cn1)C(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C30H36N6O5/c1-19-8-7-15-35(19)30(41)34-27(25(37)14-13-20-9-3-2-4-10-20)36(28(39)23(31)17-26(32)38)29(40)24-16-21-11-5-6-12-22(21)18-33-24/h2-6,9-12,16,18-19,23,25,27,37H,7-8,13-15,17,31H2,1H3,(H2,32,38)(H,34,41)/t19-,23+,25-,27?/m1/s1
InChIKeyGEQIDSGDRIANFH-REAJRMHRSA-N
XLogP1.92
TPSA171.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide (CID 57312011) is (2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide is C[C@@H]1CCCN1C(=O)NC([C@H](O)CCc1ccccc1)N(C(=O)c1cc2ccccc2cn1)C(=O)[C@@H](N)CC(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide?
The InChIKey is GEQIDSGDRIANFH-REAJRMHRSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-19-8-7-15-35(19)30(41)34-27(25(37)14-13-20-9-3-2-4-10-20)36(28(39)23(31)17-26(32)38)29(40)24-16-21-11-5-6-12-22(21)18-33-24/h2-6,9-12,16,18-19,23,25,27,37H,7-8,13-15,17,31H2,1H3,(H2,32,38)(H,34,41)/t19-,23+,25-,27?/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide?
(2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide has a molecular weight of 560.66 g/mol, XLogP of 1.92, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide is sourced from PubChem (CID 57312011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).