(1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide

C27H32N4O4 — CID 91826419

IUPAC(1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
SMILESC[C@H](NC(=O)C1=CC2C[C@H]3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O)C(N)=O
InChIInChI=1S/C27H32N4O4/c1-14(24(28)33)29-25(34)19-8-17-9-21-23-10-16-4-5-18(32)11-20(16)27(21,12-22(17)30-26(19)35)6-7-31(23)13-15-2-3-15/h4-5,8,11,14-15,17,21,23,32H,2-3,6-7,9-10,12-13H2,1H3,(H2,28,33)(H,29,34)/t14-,17?,21-,23+,27+/m0/s1
InChIKeyNOAGJCBHJVWYCI-FFXYNISESA-N
MW476.58 g/mol
LogP1.59
Rot. Bonds5

About (1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide

(1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide (PubChem CID 91826419) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide.

Molecular Properties

Compound Name(1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
PubChem CID91826419
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name(1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
SMILESC[C@H](NC(=O)C1=CC2C[C@H]3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O)C(N)=O
InChIInChI=1S/C27H32N4O4/c1-14(24(28)33)29-25(34)19-8-17-9-21-23-10-16-4-5-18(32)11-20(16)27(21,12-22(17)30-26(19)35)6-7-31(23)13-15-2-3-15/h4-5,8,11,14-15,17,21,23,32H,2-3,6-7,9-10,12-13H2,1H3,(H2,28,33)(H,29,34)/t14-,17?,21-,23+,27+/m0/s1
InChIKeyNOAGJCBHJVWYCI-FFXYNISESA-N
XLogP1.59
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
The IUPAC name of (1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide (CID 91826419) is (1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide.
What is the SMILES notation for (1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
The canonical SMILES for (1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide is C[C@H](NC(=O)C1=CC2C[C@H]3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O)C(N)=O.
What is the InChIKey of (1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
The InChIKey is NOAGJCBHJVWYCI-FFXYNISESA-N. The full InChI is InChI=1S/C27H32N4O4/c1-14(24(28)33)29-25(34)19-8-17-9-21-23-10-16-4-5-18(32)11-20(16)27(21,12-22(17)30-26(19)35)6-7-31(23)13-15-2-3-15/h4-5,8,11,14-15,17,21,23,32H,2-3,6-7,9-10,12-13H2,1H3,(H2,28,33)(H,29,34)/t14-,17?,21-,23+,27+/m0/s1.
What are the key properties of (1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
(1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide is sourced from PubChem (CID 91826419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).