(2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide

About (2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide

(2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide (PubChem CID 121480048) has the molecular formula C40H49N7O8 and a molecular weight of 755.87 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide.

Molecular Properties

Compound Name	(2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
PubChem CID	121480048
Molecular Formula	C40H49N7O8
Molecular Weight	755.87 g/mol
Exact Mass	755.36
IUPAC Name	(2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
SMILES	C#CC[C@H]1C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)Nc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C
InChI	InChI=1S/C40H49N7O8/c1-6-14-30-35(49)41-25(3)36(50)47-23-24(2)21-32(47)39(53)55-26(4)33(38(52)46-20-13-19-31(46)37(51)45(30)5)44-34(48)29(22-27-15-9-7-10-16-27)43-40(54)42-28-17-11-8-12-18-28/h1,7-12,15-18,24-26,29-33H,13-14,19-23H2,2-5H3,(H,41,49)(H,44,48)(H2,42,43,54)/t24-,25+,26+,29+,30+,31+,32+,33+/m1/s1
InChIKey	IKKLMTQNOTVATC-CGYNCDDKSA-N
XLogP	1.43
TPSA	186.56 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.87
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The IUPAC name of (2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide (CID 121480048) is (2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide.

What is the SMILES notation for (2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The canonical SMILES for (2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide is C#CC[C@H]1C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)Nc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C.

What is the InChIKey of (2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The InChIKey is IKKLMTQNOTVATC-CGYNCDDKSA-N. The full InChI is InChI=1S/C40H49N7O8/c1-6-14-30-35(49)41-25(3)36(50)47-23-24(2)21-32(47)39(53)55-26(4)33(38(52)46-20-13-19-31(46)37(51)45(30)5)44-34(48)29(22-27-15-9-7-10-16-27)43-40(54)42-28-17-11-8-12-18-28/h1,7-12,15-18,24-26,29-33H,13-14,19-23H2,2-5H3,(H,41,49)(H,44,48)(H2,42,43,54)/t24-,25+,26+,29+,30+,31+,32+,33+/m1/s1.

What are the key properties of (2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

(2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide has a molecular weight of 755.87 g/mol, XLogP of 1.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-phenyl-2-(phenylcarbamoylamino)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-16-prop-2-ynyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide is sourced from PubChem (CID 121480048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).