(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid

C33H33N7O6 — CID 67445641

IUPAC(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C33H33N7O6/c41-28(42)14-13-26(39-33(44)46-17-21-6-2-1-3-7-21)32(43)38-23-12-11-22-8-4-10-27(25(22)16-23)45-18-24-9-5-15-40(24)31-29-30(35-19-34-29)36-20-37-31/h1-4,6-8,10-12,16,19-20,24,26H,5,9,13-15,17-18H2,(H,38,43)(H,39,44)(H,41,42)(H,34,35,36,37)/t24-,26+/m1/s1
InChIKeyCAGKACUMVCMPMF-RSXGOPAZSA-N
MW623.67 g/mol
LogP4.65
Rot. Bonds12

About (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid

(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid (PubChem CID 67445641) has the molecular formula C33H33N7O6 and a molecular weight of 623.67 g/mol. Its IUPAC name is (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid
PubChem CID67445641
Molecular FormulaC33H33N7O6
Molecular Weight623.67 g/mol
Exact Mass623.25
IUPAC Name(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C33H33N7O6/c41-28(42)14-13-26(39-33(44)46-17-21-6-2-1-3-7-21)32(43)38-23-12-11-22-8-4-10-27(25(22)16-23)45-18-24-9-5-15-40(24)31-29-30(35-19-34-29)36-20-37-31/h1-4,6-8,10-12,16,19-20,24,26H,5,9,13-15,17-18H2,(H,38,43)(H,39,44)(H,41,42)(H,34,35,36,37)/t24-,26+/m1/s1
InChIKeyCAGKACUMVCMPMF-RSXGOPAZSA-N
XLogP4.65
TPSA171.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.67
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid?
The IUPAC name of (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid (CID 67445641) is (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid is O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1.
What is the InChIKey of (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid?
The InChIKey is CAGKACUMVCMPMF-RSXGOPAZSA-N. The full InChI is InChI=1S/C33H33N7O6/c41-28(42)14-13-26(39-33(44)46-17-21-6-2-1-3-7-21)32(43)38-23-12-11-22-8-4-10-27(25(22)16-23)45-18-24-9-5-15-40(24)31-29-30(35-19-34-29)36-20-37-31/h1-4,6-8,10-12,16,19-20,24,26H,5,9,13-15,17-18H2,(H,38,43)(H,39,44)(H,41,42)(H,34,35,36,37)/t24-,26+/m1/s1.
What are the key properties of (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid?
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid has a molecular weight of 623.67 g/mol, XLogP of 4.65, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentanoic acid is sourced from PubChem (CID 67445641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).