(2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

C32H32N4O3 — CID 92508457

IUPAC(2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C32H32N4O3/c1-2-3-17-33-30(37)26(18-20-11-5-4-6-12-20)35-31(38)27-19-24-21-13-9-10-16-25(21)34-28(24)29-22-14-7-8-15-23(22)32(39)36(27)29/h4-16,26-27,29,34H,2-3,17-19H2,1H3,(H,33,37)(H,35,38)/t26-,27-,29+/m0/s1
InChIKeyXRODBOHKUDIMJR-HPUNYJORSA-N
MW520.63 g/mol
LogP4.28
Rot. Bonds8

About (2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

(2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (PubChem CID 92508457) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

Molecular Properties

Compound Name(2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
PubChem CID92508457
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name(2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C32H32N4O3/c1-2-3-17-33-30(37)26(18-20-11-5-4-6-12-20)35-31(38)27-19-24-21-13-9-10-16-25(21)34-28(24)29-22-14-7-8-15-23(22)32(39)36(27)29/h4-16,26-27,29,34H,2-3,17-19H2,1H3,(H,33,37)(H,35,38)/t26-,27-,29+/m0/s1
InChIKeyXRODBOHKUDIMJR-HPUNYJORSA-N
XLogP4.28
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The IUPAC name of (2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (CID 92508457) is (2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.
What is the SMILES notation for (2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The canonical SMILES for (2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21.
What is the InChIKey of (2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The InChIKey is XRODBOHKUDIMJR-HPUNYJORSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-2-3-17-33-30(37)26(18-20-11-5-4-6-12-20)35-31(38)27-19-24-21-13-9-10-16-25(21)34-28(24)29-22-14-7-8-15-23(22)32(39)36(27)29/h4-16,26-27,29,34H,2-3,17-19H2,1H3,(H,33,37)(H,35,38)/t26-,27-,29+/m0/s1.
What are the key properties of (2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
(2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is sourced from PubChem (CID 92508457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).