(17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide

C29H47N9O7 — CID 166631185

IUPAC(17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIInChI=1S/C29H47N9O7/c1-5-18(4)25-29(44)34-21(27(42)33-20(26(30)41)12-17(2)3)16-45-15-19-13-32-36-38(19)11-7-9-23(39)31-14-24(40)37-10-6-8-22(37)28(43)35-25/h13,17-18,20-22,25H,5-12,14-16H2,1-4H3,(H2,30,41)(H,31,39)(H,33,42)(H,34,44)(H,35,43)/t18-,20-,21-,22-,25-/m0/s1
InChIKeyCWYTWOCZUPFXCD-HLPFYSDJSA-N
MW633.75 g/mol
LogP-1.27
Rot. Bonds7

About (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide

(17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide (PubChem CID 166631185) has the molecular formula C29H47N9O7 and a molecular weight of 633.75 g/mol. Its IUPAC name is (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide.

Molecular Properties

Compound Name(17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide
PubChem CID166631185
Molecular FormulaC29H47N9O7
Molecular Weight633.75 g/mol
Exact Mass633.36
IUPAC Name(17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIInChI=1S/C29H47N9O7/c1-5-18(4)25-29(44)34-21(27(42)33-20(26(30)41)12-17(2)3)16-45-15-19-13-32-36-38(19)11-7-9-23(39)31-14-24(40)37-10-6-8-22(37)28(43)35-25/h13,17-18,20-22,25H,5-12,14-16H2,1-4H3,(H2,30,41)(H,31,39)(H,33,42)(H,34,44)(H,35,43)/t18-,20-,21-,22-,25-/m0/s1
InChIKeyCWYTWOCZUPFXCD-HLPFYSDJSA-N
XLogP-1.27
TPSA219.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.75
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide with MolForge

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Related Compounds

(2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide
CID 166627328
(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-butyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166627983
(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclohexylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166630044
(3S,18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-[(2S)-butan-2-yl]-3-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166630252
(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclopropylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166634127
(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(2-methylpropyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166634588
(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-[(2S)-butan-2-yl]-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166634841
(21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-[(2S)-butan-2-yl]-2,5,20,23-tetraoxo-14-oxa-1,4,8,9,10,19,22-heptazatricyclo[22.3.0.08,12]heptacosa-9,11-diene-18-carboxamide
CID 178313161
(5S,8S)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one
CID 71656067
(5R,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one
CID 71656068
(4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one
CID 71758894
(5R,8R)-5-methyl-8-propan-2-yl-10-oxa-1,7,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-6-one
CID 71758918

Frequently Asked Questions

What is the IUPAC name of (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide?
The IUPAC name of (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide (CID 166631185) is (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide.
What is the SMILES notation for (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide?
The canonical SMILES for (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O.
What is the InChIKey of (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide?
The InChIKey is CWYTWOCZUPFXCD-HLPFYSDJSA-N. The full InChI is InChI=1S/C29H47N9O7/c1-5-18(4)25-29(44)34-21(27(42)33-20(26(30)41)12-17(2)3)16-45-15-19-13-32-36-38(19)11-7-9-23(39)31-14-24(40)37-10-6-8-22(37)28(43)35-25/h13,17-18,20-22,25H,5-12,14-16H2,1-4H3,(H2,30,41)(H,31,39)(H,33,42)(H,34,44)(H,35,43)/t18-,20-,21-,22-,25-/m0/s1.
What are the key properties of (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide?
(17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide has a molecular weight of 633.75 g/mol, XLogP of -1.27, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide is sourced from PubChem (CID 166631185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).