(2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C41H53N7O8 — CID 163642362

IUPAC(2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESCc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)C3(C)C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C41H53N7O8/c1-25-15-17-29(18-16-25)43-40(55)45-30(21-28-11-6-5-7-12-28)34(49)44-31-24-56-39(54)41(4)22-26(2)23-48(41)36(51)27(3)42-35(50)32-13-8-9-19-46(32)38(53)33-14-10-20-47(33)37(31)52/h5-7,11-12,15-18,26-27,30-33H,8-10,13-14,19-24H2,1-4H3,(H,42,50)(H,44,49)(H2,43,45,55)/t26-,27+,30+,31+,32+,33+,41?/m1/s1
InChIKeyIFJDGAJBJVPAHJ-XBKJZRITSA-N
MW771.92 g/mol
LogP2.27
Rot. Bonds6

About (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

(2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 163642362) has the molecular formula C41H53N7O8 and a molecular weight of 771.92 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
PubChem CID163642362
Molecular FormulaC41H53N7O8
Molecular Weight771.92 g/mol
Exact Mass771.40
IUPAC Name(2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESCc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)C3(C)C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C41H53N7O8/c1-25-15-17-29(18-16-25)43-40(55)45-30(21-28-11-6-5-7-12-28)34(49)44-31-24-56-39(54)41(4)22-26(2)23-48(41)36(51)27(3)42-35(50)32-13-8-9-19-46(32)38(53)33-14-10-20-47(33)37(31)52/h5-7,11-12,15-18,26-27,30-33H,8-10,13-14,19-24H2,1-4H3,(H,42,50)(H,44,49)(H2,43,45,55)/t26-,27+,30+,31+,32+,33+,41?/m1/s1
InChIKeyIFJDGAJBJVPAHJ-XBKJZRITSA-N
XLogP2.27
TPSA186.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.92
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The IUPAC name of (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 163642362) is (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The canonical SMILES for (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)C3(C)C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The InChIKey is IFJDGAJBJVPAHJ-XBKJZRITSA-N. The full InChI is InChI=1S/C41H53N7O8/c1-25-15-17-29(18-16-25)43-40(55)45-30(21-28-11-6-5-7-12-28)34(49)44-31-24-56-39(54)41(4)22-26(2)23-48(41)36(51)27(3)42-35(50)32-13-8-9-19-46(32)38(53)33-14-10-20-47(33)37(31)52/h5-7,11-12,15-18,26-27,30-33H,8-10,13-14,19-24H2,1-4H3,(H,42,50)(H,44,49)(H2,43,45,55)/t26-,27+,30+,31+,32+,33+,41?/m1/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
(2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 771.92 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 163642362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).