N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide

C34H41N3O4 — CID 73347397

IUPACN-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide
SMILESO=C(C[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1
InChIInChI=1S/C34H41N3O4/c38-25-11-10-24-16-27-34-13-12-33(40,31-32(34,29(24)30(25)41-31)14-15-36(27)19-22-6-7-22)26(37(34)20-23-8-9-23)17-28(39)35-18-21-4-2-1-3-5-21/h1-5,10-11,22-23,26-27,31,38,40H,6-9,12-20H2,(H,35,39)/t26-,27+,31+,32+,33+,34+/m0/s1
InChIKeyKOLLPOWAPGSYSI-ZVQVNGQUSA-N
MW555.72 g/mol
LogP3.50
Rot. Bonds8

About N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide

N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide (PubChem CID 73347397) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide
PubChem CID73347397
Molecular FormulaC34H41N3O4
Molecular Weight555.72 g/mol
Exact Mass555.31
IUPAC NameN-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide
SMILESO=C(C[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1
InChIInChI=1S/C34H41N3O4/c38-25-11-10-24-16-27-34-13-12-33(40,31-32(34,29(24)30(25)41-31)14-15-36(27)19-22-6-7-22)26(37(34)20-23-8-9-23)17-28(39)35-18-21-4-2-1-3-5-21/h1-5,10-11,22-23,26-27,31,38,40H,6-9,12-20H2,(H,35,39)/t26-,27+,31+,32+,33+,34+/m0/s1
InChIKeyKOLLPOWAPGSYSI-ZVQVNGQUSA-N
XLogP3.50
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide with MolForge

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Related Compounds

2-[(1S,2R,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide
CID 71659501
(1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 71659114
(4R,4aS,7aR,12bS)-N-benzyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 91346215
(1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride
CID 73347398
N-[(1S,2S,6R,14R,15S,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3-phenylpropanamide
CID 59939625
(1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 90384805
(1R,2S,6R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 90384803
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;phenylmethanol
CID 69103670
(4aS,6S,7aR,12bS)-6-benzyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10025764
6-benzyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 56660736
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130292268

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide?
The IUPAC name of N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide (CID 73347397) is N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide is O=C(C[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide?
The InChIKey is KOLLPOWAPGSYSI-ZVQVNGQUSA-N. The full InChI is InChI=1S/C34H41N3O4/c38-25-11-10-24-16-27-34-13-12-33(40,31-32(34,29(24)30(25)41-31)14-15-36(27)19-22-6-7-22)26(37(34)20-23-8-9-23)17-28(39)35-18-21-4-2-1-3-5-21/h1-5,10-11,22-23,26-27,31,38,40H,6-9,12-20H2,(H,35,39)/t26-,27+,31+,32+,33+,34+/m0/s1.
What are the key properties of N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide?
N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide has a molecular weight of 555.72 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide is sourced from PubChem (CID 73347397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).