(4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

C31H43N7O6 — CID 45485898

IUPAC(4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H43N7O6/c1-2-3-7-20-44-31(43)38-18-16-37(17-19-38)30(42)24(10-11-27(39)40)34-29(41)25-21-26(36-14-12-23(32)13-15-36)35-28(33-25)22-8-5-4-6-9-22/h4-6,8-9,21,23-24H,2-3,7,10-20,32H2,1H3,(H,34,41)(H,39,40)/t24-/m0/s1
InChIKeyUZOWYWURTADROI-DEOSSOPVSA-N
MW609.73 g/mol
LogP2.51
Rot. Bonds12

About (4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

(4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45485898) has the molecular formula C31H43N7O6 and a molecular weight of 609.73 g/mol. Its IUPAC name is (4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
PubChem CID45485898
Molecular FormulaC31H43N7O6
Molecular Weight609.73 g/mol
Exact Mass609.33
IUPAC Name(4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H43N7O6/c1-2-3-7-20-44-31(43)38-18-16-37(17-19-38)30(42)24(10-11-27(39)40)34-29(41)25-21-26(36-14-12-23(32)13-15-36)35-28(33-25)22-8-5-4-6-9-22/h4-6,8-9,21,23-24H,2-3,7,10-20,32H2,1H3,(H,34,41)(H,39,40)/t24-/m0/s1
InChIKeyUZOWYWURTADROI-DEOSSOPVSA-N
XLogP2.51
TPSA171.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45485898) is (4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N)CC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is UZOWYWURTADROI-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H43N7O6/c1-2-3-7-20-44-31(43)38-18-16-37(17-19-38)30(42)24(10-11-27(39)40)34-29(41)25-21-26(36-14-12-23(32)13-15-36)35-28(33-25)22-8-5-4-6-9-22/h4-6,8-9,21,23-24H,2-3,7,10-20,32H2,1H3,(H,34,41)(H,39,40)/t24-/m0/s1.
What are the key properties of (4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 609.73 g/mol, XLogP of 2.51, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45485898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).