3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide

C31H53N9O14 — CID 71155507

IUPAC3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide
SMILESCC(C)C1CC(=O)C(CO)NC(=O)C(CNC(=O)C(C)C(C)N)NC(=O)CNC(=O)C(O)CNC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC1=O
InChIInChI=1S/C31H53N9O14/c1-11(2)15-6-18(43)17(10-41)38-28(51)16(7-34-26(49)12(3)13(4)32)37-20(45)9-36-29(52)19(44)8-35-30(53)21(14(5)42)39-31(54)22(40-27(15)50)23(46)24(47)25(33)48/h11-17,19,21-24,41-42,44,46-47H,6-10,32H2,1-5H3,(H2,33,48)(H,34,49)(H,35,53)(H,36,52)(H,37,45)(H,38,51)(H,39,54)(H,40,50)
InChIKeyQOITXAYQBHICFX-UHFFFAOYSA-N
MW775.81 g/mol
LogP-8.56
Rot. Bonds10

About 3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide

3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide (PubChem CID 71155507) has the molecular formula C31H53N9O14 and a molecular weight of 775.81 g/mol. Its IUPAC name is 3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide
PubChem CID71155507
Molecular FormulaC31H53N9O14
Molecular Weight775.81 g/mol
Exact Mass775.37
IUPAC Name3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide
SMILESCC(C)C1CC(=O)C(CO)NC(=O)C(CNC(=O)C(C)C(C)N)NC(=O)CNC(=O)C(O)CNC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC1=O
InChIInChI=1S/C31H53N9O14/c1-11(2)15-6-18(43)17(10-41)38-28(51)16(7-34-26(49)12(3)13(4)32)37-20(45)9-36-29(52)19(44)8-35-30(53)21(14(5)42)39-31(54)22(40-27(15)50)23(46)24(47)25(33)48/h11-17,19,21-24,41-42,44,46-47H,6-10,32H2,1-5H3,(H2,33,48)(H,34,49)(H,35,53)(H,36,52)(H,37,45)(H,38,51)(H,39,54)(H,40,50)
InChIKeyQOITXAYQBHICFX-UHFFFAOYSA-N
XLogP-8.56
TPSA391.03 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.81
LogP ≤ 5-8.56
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Analyze 3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide with MolForge

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Related Compounds

16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[[(E)-2-methylbut-2-enoyl]amino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid
CID 90296647
16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-3-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]amino]propanoylamino]methyl]-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid
CID 90294666
16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-3-[[2-[[(E,6R)-6-methyl-8-[(4Z,6Z,8E,10R,14S,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoyl]amino]propanoylamino]methyl]-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid
CID 90296620
16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-3-[[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocosane-6-carboxylic acid
CID 90294662
[(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
CID 126638690
3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid
CID 159436471
3-[(2S,5S,8S,11S,14S,17S,20S,26S)-5-(4-aminobutyl)-17,26-bis(2-amino-2-oxoethyl)-11,20-bis(3-aminopropyl)-8-[(1R)-1-hydroxyethyl]-3,6,9,12,15,18,21,24,27-nonaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 11457361
N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide
CID 170128997
2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide
CID 163065289
28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
CID 155415642
2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid
CID 59033750
2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 11250382

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide (CID 71155507) is 3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide is CC(C)C1CC(=O)C(CO)NC(=O)C(CNC(=O)C(C)C(C)N)NC(=O)CNC(=O)C(O)CNC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC1=O.
What is the InChIKey of 3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide?
The InChIKey is QOITXAYQBHICFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N9O14/c1-11(2)15-6-18(43)17(10-41)38-28(51)16(7-34-26(49)12(3)13(4)32)37-20(45)9-36-29(52)19(44)8-35-30(53)21(14(5)42)39-31(54)22(40-27(15)50)23(46)24(47)25(33)48/h11-17,19,21-24,41-42,44,46-47H,6-10,32H2,1-5H3,(H2,33,48)(H,34,49)(H,35,53)(H,36,52)(H,37,45)(H,38,51)(H,39,54)(H,40,50).
What are the key properties of 3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide?
3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide has a molecular weight of 775.81 g/mol, XLogP of -8.56, 10 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methyl]-2-methylbutanamide is sourced from PubChem (CID 71155507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).