(4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide

C29H35Cl2N5O3 — CID 155768083

IUPAC(4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide
SMILESNC(=O)CC[C@H](C(=O)N1Cc2cc(Cl)c(Cl)cc2C1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C29H35Cl2N5O3/c30-23-12-19-15-34(16-20(19)13-24(23)31)28(38)25(8-9-27(33)37)35-11-10-22(7-6-18-4-2-1-3-5-18)36-17-21(32)14-26(36)29(35)39/h1-5,12-13,21-22,25-26H,6-11,14-17,32H2,(H2,33,37)/t21-,22?,25-,26+/m1/s1
InChIKeyGTGRPYJXVVSDFZ-QEYVDAOTSA-N
MW572.54 g/mol
LogP3.11
Rot. Bonds8

About (4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide

(4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide (PubChem CID 155768083) has the molecular formula C29H35Cl2N5O3 and a molecular weight of 572.54 g/mol. Its IUPAC name is (4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide.

Molecular Properties

Compound Name(4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide
PubChem CID155768083
Molecular FormulaC29H35Cl2N5O3
Molecular Weight572.54 g/mol
Exact Mass571.21
IUPAC Name(4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide
SMILESNC(=O)CC[C@H](C(=O)N1Cc2cc(Cl)c(Cl)cc2C1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C29H35Cl2N5O3/c30-23-12-19-15-34(16-20(19)13-24(23)31)28(38)25(8-9-27(33)37)35-11-10-22(7-6-18-4-2-1-3-5-18)36-17-21(32)14-26(36)29(35)39/h1-5,12-13,21-22,25-26H,6-11,14-17,32H2,(H2,33,37)/t21-,22?,25-,26+/m1/s1
InChIKeyGTGRPYJXVVSDFZ-QEYVDAOTSA-N
XLogP3.11
TPSA112.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide?
The IUPAC name of (4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide (CID 155768083) is (4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide.
What is the SMILES notation for (4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide?
The canonical SMILES for (4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide is NC(=O)CC[C@H](C(=O)N1Cc2cc(Cl)c(Cl)cc2C1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.
What is the InChIKey of (4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide?
The InChIKey is GTGRPYJXVVSDFZ-QEYVDAOTSA-N. The full InChI is InChI=1S/C29H35Cl2N5O3/c30-23-12-19-15-34(16-20(19)13-24(23)31)28(38)25(8-9-27(33)37)35-11-10-22(7-6-18-4-2-1-3-5-18)36-17-21(32)14-26(36)29(35)39/h1-5,12-13,21-22,25-26H,6-11,14-17,32H2,(H2,33,37)/t21-,22?,25-,26+/m1/s1.
What are the key properties of (4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide?
(4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide has a molecular weight of 572.54 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-5-oxopentanamide is sourced from PubChem (CID 155768083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).