(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide

C29H47N9O6 — CID 163196440

IUPAC(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCc2cn(nn2)CC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIInChI=1S/C29H47N9O6/c1-5-18(4)25-29(44)32-20(27(42)33-21(26(30)41)14-17(2)3)11-13-37-16-19(35-36-37)8-6-10-23(39)31-15-24(40)38-12-7-9-22(38)28(43)34-25/h16-18,20-22,25H,5-15H2,1-4H3,(H2,30,41)(H,31,39)(H,32,44)(H,33,42)(H,34,43)/t18-,20-,21-,22-,25-/m0/s1
InChIKeyZTEFZLXCKMSXDP-HLPFYSDJSA-N
MW617.75 g/mol
LogP-0.86
Rot. Bonds7

About (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide

(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide (PubChem CID 163196440) has the molecular formula C29H47N9O6 and a molecular weight of 617.75 g/mol. Its IUPAC name is (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide.

Molecular Properties

Compound Name(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide
PubChem CID163196440
Molecular FormulaC29H47N9O6
Molecular Weight617.75 g/mol
Exact Mass617.36
IUPAC Name(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCc2cn(nn2)CC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIInChI=1S/C29H47N9O6/c1-5-18(4)25-29(44)32-20(27(42)33-21(26(30)41)14-17(2)3)11-13-37-16-19(35-36-37)8-6-10-23(39)31-15-24(40)38-12-7-9-22(38)28(43)34-25/h16-18,20-22,25H,5-15H2,1-4H3,(H2,30,41)(H,31,39)(H,32,44)(H,33,42)(H,34,43)/t18-,20-,21-,22-,25-/m0/s1
InChIKeyZTEFZLXCKMSXDP-HLPFYSDJSA-N
XLogP-0.86
TPSA210.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide with MolForge

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Related Compounds

(16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-1,4,11,12,13,17,20-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-16-carboxamide
CID 166633049
(1S,4S,7R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-3,6,11,12,13,19,22-heptazatricyclo[20.3.0.09,13]pentacosa-9,11-diene-7-carboxamide
CID 166627272
(13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide
CID 164619681
(14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide
CID 166778287
(11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide
CID 123152403
(6S,12S,15R,18S,21S)-12,18-bis[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163105268
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide
CID 134170494
4-[[12-butan-2-yl-3-[2-(methylamino)propanoylamino]-10,13-dioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carbonyl]amino]butanoic acid
CID 123159996
N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide
CID 158349828
(6S,9S,12S,15S,18S)-15-benzyl-6-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 44584357
(3S,9S,12S,15S)-9,12-bis[(2S)-butan-2-yl]-1,7,10,13-tetrazatricyclo[13.3.0.03,7]octadecane-2,8,11,14-tetrone
CID 163017124
3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide
CID 10191330

Frequently Asked Questions

What is the IUPAC name of (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide?
The IUPAC name of (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide (CID 163196440) is (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide.
What is the SMILES notation for (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide?
The canonical SMILES for (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCc2cn(nn2)CC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O.
What is the InChIKey of (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide?
The InChIKey is ZTEFZLXCKMSXDP-HLPFYSDJSA-N. The full InChI is InChI=1S/C29H47N9O6/c1-5-18(4)25-29(44)32-20(27(42)33-21(26(30)41)14-17(2)3)11-13-37-16-19(35-36-37)8-6-10-23(39)31-15-24(40)38-12-7-9-22(38)28(43)34-25/h16-18,20-22,25H,5-15H2,1-4H3,(H2,30,41)(H,31,39)(H,32,44)(H,33,42)(H,34,43)/t18-,20-,21-,22-,25-/m0/s1.
What are the key properties of (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide?
(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide has a molecular weight of 617.75 g/mol, XLogP of -0.86, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide is sourced from PubChem (CID 163196440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).