benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate

C42H56N4O2 — CID 71078949

IUPACbenzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(c4cc[nH]c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C42H56N4O2/c1-37(2)16-18-42(36(47)48-25-26-11-9-8-10-12-26)19-17-41(7)33(30(42)23-37)28(27-14-20-44-24-27)21-32-39(5)22-29-34(45-46-35(29)43)38(3,4)31(39)13-15-40(32,41)6/h8-12,14,20,24,30-32,44H,13,15-19,21-23,25H2,1-7H3,(H3,43,45,46)/t30-,31-,32?,39-,40+,41+,42-/m0/s1
InChIKeyMFUDJDKCRGOKJA-UOCYMOBUSA-N
MW648.94 g/mol
LogP9.41
Rot. Bonds4

About benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate

benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate (PubChem CID 71078949) has the molecular formula C42H56N4O2 and a molecular weight of 648.94 g/mol. Its IUPAC name is benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate
PubChem CID71078949
Molecular FormulaC42H56N4O2
Molecular Weight648.94 g/mol
Exact Mass648.44
IUPAC Namebenzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(c4cc[nH]c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C42H56N4O2/c1-37(2)16-18-42(36(47)48-25-26-11-9-8-10-12-26)19-17-41(7)33(30(42)23-37)28(27-14-20-44-24-27)21-32-39(5)22-29-34(45-46-35(29)43)38(3,4)31(39)13-15-40(32,41)6/h8-12,14,20,24,30-32,44H,13,15-19,21-23,25H2,1-7H3,(H3,43,45,46)/t30-,31-,32?,39-,40+,41+,42-/m0/s1
InChIKeyMFUDJDKCRGOKJA-UOCYMOBUSA-N
XLogP9.41
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.94
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate?
The IUPAC name of benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate (CID 71078949) is benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate.
What is the SMILES notation for benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate?
The canonical SMILES for benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(c4cc[nH]c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate?
The InChIKey is MFUDJDKCRGOKJA-UOCYMOBUSA-N. The full InChI is InChI=1S/C42H56N4O2/c1-37(2)16-18-42(36(47)48-25-26-11-9-8-10-12-26)19-17-41(7)33(30(42)23-37)28(27-14-20-44-24-27)21-32-39(5)22-29-34(45-46-35(29)43)38(3,4)31(39)13-15-40(32,41)6/h8-12,14,20,24,30-32,44H,13,15-19,21-23,25H2,1-7H3,(H3,43,45,46)/t30-,31-,32?,39-,40+,41+,42-/m0/s1.
What are the key properties of benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate?
benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate has a molecular weight of 648.94 g/mol, XLogP of 9.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5S,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1H-pyrrol-3-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate is sourced from PubChem (CID 71078949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).