(1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide

C33H34N4O5 — CID 90231112

IUPAC(1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c([nH]c1=O)C[C@]13CC4C(c5ccc(O)cc51)N(CC1CC1)[C@H]4C3(O)C2
InChIInChI=1S/C33H34N4O5/c34-29(39)25(10-17-4-2-1-3-5-17)35-30(40)22-11-19-13-33(42)28-23-14-32(33,15-26(19)36-31(22)41)24-12-20(38)8-9-21(24)27(23)37(28)16-18-6-7-18/h1-5,8-9,11-12,18,23,25,27-28,38,42H,6-7,10,13-16H2,(H2,34,39)(H,35,40)(H,36,41)/t23?,25-,27?,28+,32+,33?/m0/s1
InChIKeyVHYCZMBQVXDZOU-QITNDDQESA-N
MW566.66 g/mol
LogP1.84
Rot. Bonds7

About (1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide

(1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide (PubChem CID 90231112) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is (1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide.

Molecular Properties

Compound Name(1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide
PubChem CID90231112
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Name(1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c([nH]c1=O)C[C@]13CC4C(c5ccc(O)cc51)N(CC1CC1)[C@H]4C3(O)C2
InChIInChI=1S/C33H34N4O5/c34-29(39)25(10-17-4-2-1-3-5-17)35-30(40)22-11-19-13-33(42)28-23-14-32(33,15-26(19)36-31(22)41)24-12-20(38)8-9-21(24)27(23)37(28)16-18-6-7-18/h1-5,8-9,11-12,18,23,25,27-28,38,42H,6-7,10,13-16H2,(H2,34,39)(H,35,40)(H,36,41)/t23?,25-,27?,28+,32+,33?/m0/s1
InChIKeyVHYCZMBQVXDZOU-QITNDDQESA-N
XLogP1.84
TPSA148.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide?
The IUPAC name of (1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide (CID 90231112) is (1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide.
What is the SMILES notation for (1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide?
The canonical SMILES for (1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c([nH]c1=O)C[C@]13CC4C(c5ccc(O)cc51)N(CC1CC1)[C@H]4C3(O)C2.
What is the InChIKey of (1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide?
The InChIKey is VHYCZMBQVXDZOU-QITNDDQESA-N. The full InChI is InChI=1S/C33H34N4O5/c34-29(39)25(10-17-4-2-1-3-5-17)35-30(40)22-11-19-13-33(42)28-23-14-32(33,15-26(19)36-31(22)41)24-12-20(38)8-9-21(24)27(23)37(28)16-18-6-7-18/h1-5,8-9,11-12,18,23,25,27-28,38,42H,6-7,10,13-16H2,(H2,34,39)(H,35,40)(H,36,41)/t23?,25-,27?,28+,32+,33?/m0/s1.
What are the key properties of (1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide?
(1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 1.84, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carboxamide is sourced from PubChem (CID 90231112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).