N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide

C66H95N3O33 — CID 102394143

About N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide

N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide (PubChem CID 102394143) has the molecular formula C66H95N3O33 and a molecular weight of 1458.47 g/mol. Its IUPAC name is N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide
• PubChem CID: 102394143
• Molecular Formula: C66H95N3O33
• Molecular Weight: 1458.47 g/mol
• Exact Mass: 1457.58
• IUPAC Name: N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide
• SMILES: O=C(/C=C/c1ccccc1)NCCCCCC(=O)N[C@@H](CCCCNC(=O)/C=C/c1ccccc1)C(=O)[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
• InChI: InChI=1S/C66H95N3O33/c70-24-33-55-42(43(79)32(16-9-11-23-68-40(77)21-19-31-14-6-2-7-15-31)69-41(78)17-8-3-10-22-67-39(76)20-18-30-12-4-1-5-13-30)44(80)61(91-33)98-56-34(25-71)93-63(51(87)46(56)82)100-58-36(27-73)95-65(53(89)48(58)84)102-60-38(29-75)96-66(54(90)49(60)85)101-59-37(28-74)94-64(52(88)47(59)83)99-57-35(26-72)92-62(97-55)50(86)45(57)81/h1-2,4-7,12-15,18-21,32-38,42,44-66,70-75,80-90H,3,8-11,16-17,22-29H2,(H,67,76)(H,68,77)(H,69,78)/b20-18+,21-19+/t32-,33+,34+,35+,36+,37+,38+,42+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+/m0/s1
• InChIKey: UUILYVCJBHANKS-YCGKIPAHSA-N
• XLogP: -8.36
• TPSA: 559.04 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.47
LogP ≤ 5	-8.36
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide?

The IUPAC name of N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide (CID 102394143) is N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide.

What is the SMILES notation for N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide?

The canonical SMILES for N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide is O=C(/C=C/c1ccccc1)NCCCCCC(=O)N[C@@H](CCCCNC(=O)/C=C/c1ccccc1)C(=O)[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO.

What is the InChIKey of N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide?

The InChIKey is UUILYVCJBHANKS-YCGKIPAHSA-N. The full InChI is InChI=1S/C66H95N3O33/c70-24-33-55-42(43(79)32(16-9-11-23-68-40(77)21-19-31-14-6-2-7-15-31)69-41(78)17-8-3-10-22-67-39(76)20-18-30-12-4-1-5-13-30)44(80)61(91-33)98-56-34(25-71)93-63(51(87)46(56)82)100-58-36(27-73)95-65(53(89)48(58)84)102-60-38(29-75)96-66(54(90)49(60)85)101-59-37(28-74)94-64(52(88)47(59)83)99-57-35(26-72)92-62(97-55)50(86)45(57)81/h1-2,4-7,12-15,18-21,32-38,42,44-66,70-75,80-90H,3,8-11,16-17,22-29H2,(H,67,76)(H,68,77)(H,69,78)/b20-18+,21-19+/t32-,33+,34+,35+,36+,37+,38+,42+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+/m0/s1.

What are the key properties of N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide?

N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide has a molecular weight of 1458.47 g/mol, XLogP of -8.36, 24 rotatable bonds, 20 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-oxo-6-[[(E)-3-phenylprop-2-enoyl]amino]-1-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]hexan-2-yl]-6-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide is sourced from PubChem (CID 102394143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).