N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide

C35H61N7O11 — CID 170073833

IUPACN-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide
SMILESCCC(C)C1NC(=O)C(C(C)CC)NC(=O)C(NC(=O)CC(O)C(C)(C)C)C(C)OC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(C(C)O)NC1=O
InChIInChI=1S/C35H61N7O11/c1-11-16(3)25-30(48)40-26(17(4)12-2)31(49)42-27(19(6)43)32(50)38-21(13-14-23(36)45)29(47)37-18(5)34(52)53-20(7)28(33(51)41-25)39-24(46)15-22(44)35(8,9)10/h16-22,25-28,43-44H,11-15H2,1-10H3,(H2,36,45)(H,37,47)(H,38,50)(H,39,46)(H,40,48)(H,41,51)(H,42,49)
InChIKeyFLLOORNZNJNOIP-UHFFFAOYSA-N
MW755.91 g/mol
LogP-1.60
Rot. Bonds11

About N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide

N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide (PubChem CID 170073833) has the molecular formula C35H61N7O11 and a molecular weight of 755.91 g/mol. Its IUPAC name is N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide
PubChem CID170073833
Molecular FormulaC35H61N7O11
Molecular Weight755.91 g/mol
Exact Mass755.44
IUPAC NameN-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide
SMILESCCC(C)C1NC(=O)C(C(C)CC)NC(=O)C(NC(=O)CC(O)C(C)(C)C)C(C)OC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(C(C)O)NC1=O
InChIInChI=1S/C35H61N7O11/c1-11-16(3)25-30(48)40-26(17(4)12-2)31(49)42-27(19(6)43)32(50)38-21(13-14-23(36)45)29(47)37-18(5)34(52)53-20(7)28(33(51)41-25)39-24(46)15-22(44)35(8,9)10/h16-22,25-28,43-44H,11-15H2,1-10H3,(H2,36,45)(H,37,47)(H,38,50)(H,39,46)(H,40,48)(H,41,51)(H,42,49)
InChIKeyFLLOORNZNJNOIP-UHFFFAOYSA-N
XLogP-1.60
TPSA284.45 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.91
LogP ≤ 5-1.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide with MolForge

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Related Compounds

N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 139588818
N-[6-(2-amino-2-oxoethyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 74025906
N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 177417875
N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 177383553
(3R)-N-[(3R,6R,9R,15R,18S,19R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 163004864
15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(hydroxymethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide
CID 158828294
(3R)-4-[[(3S,6S,9S,12R,15S,18R,21R,24R,27R,28R)-12-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[(2R)-2-[[(3S)-3-hydroxyoctanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 156580819
N-[(3R,6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]octanamide
CID 162966191
(3R)-4-[[(3S,6S,9S,12R,15S,18R,21R,24R,27R,28R)-12-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[(2R)-2-[[(3S)-3-hydroxydodecanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 156580823
4-[[12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 156963708
N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 85125288
N-[(3R,6R,9R,12R,15S,18R)-6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 10373669

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide?
The IUPAC name of N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide (CID 170073833) is N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide.
What is the SMILES notation for N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide?
The canonical SMILES for N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide is CCC(C)C1NC(=O)C(C(C)CC)NC(=O)C(NC(=O)CC(O)C(C)(C)C)C(C)OC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(C(C)O)NC1=O.
What is the InChIKey of N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide?
The InChIKey is FLLOORNZNJNOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N7O11/c1-11-16(3)25-30(48)40-26(17(4)12-2)31(49)42-27(19(6)43)32(50)38-21(13-14-23(36)45)29(47)37-18(5)34(52)53-20(7)28(33(51)41-25)39-24(46)15-22(44)35(8,9)10/h16-22,25-28,43-44H,11-15H2,1-10H3,(H2,36,45)(H,37,47)(H,38,50)(H,39,46)(H,40,48)(H,41,51)(H,42,49).
What are the key properties of N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide?
N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide has a molecular weight of 755.91 g/mol, XLogP of -1.60, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide is sourced from PubChem (CID 170073833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).