(2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid

C41H43N5O6 — CID 102300361

IUPAC(2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid
SMILESCCN(CC)CC(=O)Nc1ccccc1/C(=N/[C@@H](C(=O)O)[C@@H](CC(=O)N1C(=O)CC[C@H]1C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H43N5O6/c1-3-45(4-2)27-35(47)43-33-23-15-14-22-31(33)38(29-18-10-6-11-19-29)44-39(41(51)52)32(28-16-8-5-9-17-28)26-37(49)46-34(24-25-36(46)48)40(50)42-30-20-12-7-13-21-30/h5-23,32,34,39H,3-4,24-27H2,1-2H3,(H,42,50)(H,43,47)(H,51,52)/b44-38+/t32-,34-,39+/m0/s1
InChIKeyVKNXLNQFBPAMOL-XGSNLGDSSA-N
MW701.82 g/mol
LogP5.59
Rot. Bonds15

About (2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid

(2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid (PubChem CID 102300361) has the molecular formula C41H43N5O6 and a molecular weight of 701.82 g/mol. Its IUPAC name is (2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid
PubChem CID102300361
Molecular FormulaC41H43N5O6
Molecular Weight701.82 g/mol
Exact Mass701.32
IUPAC Name(2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid
SMILESCCN(CC)CC(=O)Nc1ccccc1/C(=N/[C@@H](C(=O)O)[C@@H](CC(=O)N1C(=O)CC[C@H]1C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H43N5O6/c1-3-45(4-2)27-35(47)43-33-23-15-14-22-31(33)38(29-18-10-6-11-19-29)44-39(41(51)52)32(28-16-8-5-9-17-28)26-37(49)46-34(24-25-36(46)48)40(50)42-30-20-12-7-13-21-30/h5-23,32,34,39H,3-4,24-27H2,1-2H3,(H,42,50)(H,43,47)(H,51,52)/b44-38+/t32-,34-,39+/m0/s1
InChIKeyVKNXLNQFBPAMOL-XGSNLGDSSA-N
XLogP5.59
TPSA148.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.82
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid?
The IUPAC name of (2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid (CID 102300361) is (2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid is CCN(CC)CC(=O)Nc1ccccc1/C(=N/[C@@H](C(=O)O)[C@@H](CC(=O)N1C(=O)CC[C@H]1C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid?
The InChIKey is VKNXLNQFBPAMOL-XGSNLGDSSA-N. The full InChI is InChI=1S/C41H43N5O6/c1-3-45(4-2)27-35(47)43-33-23-15-14-22-31(33)38(29-18-10-6-11-19-29)44-39(41(51)52)32(28-16-8-5-9-17-28)26-37(49)46-34(24-25-36(46)48)40(50)42-30-20-12-7-13-21-30/h5-23,32,34,39H,3-4,24-27H2,1-2H3,(H,42,50)(H,43,47)(H,51,52)/b44-38+/t32-,34-,39+/m0/s1.
What are the key properties of (2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid?
(2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid has a molecular weight of 701.82 g/mol, XLogP of 5.59, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid is sourced from PubChem (CID 102300361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).