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

C33H46N6O8 — CID 45485943

IUPAC(4S)-4-[[6-[4-(2-hydroxyethoxy)piperidin-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(OCCO)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C33H46N6O8/c1-2-3-7-21-47-33(45)39-18-16-38(17-19-39)32(44)26(10-11-29(41)42)35-31(43)27-23-28(36-30(34-27)24-8-5-4-6-9-24)37-14-12-25(13-15-37)46-22-20-40/h4-6,8-9,23,25-26,40H,2-3,7,10-22H2,1H3,(H,35,43)(H,41,42)/t26-/m0/s1
InChIKeyIWRWBWOLICVAAY-SANMLTNESA-N
MW654.77 g/mol
LogP2.56
Rot. Bonds15

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

(4S)-4-[[6-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45485943) has the molecular formula C33H46N6O8 and a molecular weight of 654.77 g/mol. Its IUPAC name is (4S)-4-[[6-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[6-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
PubChem CID45485943
Molecular FormulaC33H46N6O8
Molecular Weight654.77 g/mol
Exact Mass654.34
IUPAC Name(4S)-4-[[6-[4-(2-hydroxyethoxy)piperidin-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(OCCO)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C33H46N6O8/c1-2-3-7-21-47-33(45)39-18-16-38(17-19-39)32(44)26(10-11-29(41)42)35-31(43)27-23-28(36-30(34-27)24-8-5-4-6-9-24)37-14-12-25(13-15-37)46-22-20-40/h4-6,8-9,23,25-26,40H,2-3,7,10-22H2,1H3,(H,35,43)(H,41,42)/t26-/m0/s1
InChIKeyIWRWBWOLICVAAY-SANMLTNESA-N
XLogP2.56
TPSA174.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.77
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[[6-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45485943) is (4S)-4-[[6-[4-(2-hydroxyethoxy)piperidin-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-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[[6-[4-(2-hydroxyethoxy)piperidin-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(OCCO)CC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[6-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is IWRWBWOLICVAAY-SANMLTNESA-N. The full InChI is InChI=1S/C33H46N6O8/c1-2-3-7-21-47-33(45)39-18-16-38(17-19-39)32(44)26(10-11-29(41)42)35-31(43)27-23-28(36-30(34-27)24-8-5-4-6-9-24)37-14-12-25(13-15-37)46-22-20-40/h4-6,8-9,23,25-26,40H,2-3,7,10-22H2,1H3,(H,35,43)(H,41,42)/t26-/m0/s1.
What are the key properties of (4S)-4-[[6-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[6-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 654.77 g/mol, XLogP of 2.56, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[6-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45485943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).