(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

C30H49N9O7 — CID 166634841

IUPAC(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIInChI=1S/C30H49N9O7/c1-5-19(4)26-30(45)35-22(28(43)34-21(27(31)42)13-18(2)3)17-46-16-20-14-33-37-39(20)12-7-6-10-24(40)32-15-25(41)38-11-8-9-23(38)29(44)36-26/h14,18-19,21-23,26H,5-13,15-17H2,1-4H3,(H2,31,42)(H,32,40)(H,34,43)(H,35,45)(H,36,44)/t19-,21-,22-,23-,26-/m0/s1
InChIKeyNXUYKISBYMLBEI-OPTWNZHXSA-N
MW647.78 g/mol
LogP-0.88
Rot. Bonds7

About (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

(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 (PubChem CID 166634841) has the molecular formula C30H49N9O7 and a molecular weight of 647.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166634841
Molecular FormulaC30H49N9O7
Molecular Weight647.78 g/mol
Exact Mass647.38
IUPAC Name(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIInChI=1S/C30H49N9O7/c1-5-19(4)26-30(45)35-22(28(43)34-21(27(31)42)13-18(2)3)17-46-16-20-14-33-37-39(20)12-7-6-10-24(40)32-15-25(41)38-11-8-9-23(38)29(44)36-26/h14,18-19,21-23,26H,5-13,15-17H2,1-4H3,(H2,31,42)(H,32,40)(H,34,43)(H,35,45)(H,36,44)/t19-,21-,22-,23-,26-/m0/s1
InChIKeyNXUYKISBYMLBEI-OPTWNZHXSA-N
XLogP-0.88
TPSA219.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.78
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 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
(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
(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
(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
(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
(5S,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 71759267

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O.
What is the InChIKey of (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?
The InChIKey is NXUYKISBYMLBEI-OPTWNZHXSA-N. The full InChI is InChI=1S/C30H49N9O7/c1-5-19(4)26-30(45)35-22(28(43)34-21(27(31)42)13-18(2)3)17-46-16-20-14-33-37-39(20)12-7-6-10-24(40)32-15-25(41)38-11-8-9-23(38)29(44)36-26/h14,18-19,21-23,26H,5-13,15-17H2,1-4H3,(H2,31,42)(H,32,40)(H,34,43)(H,35,45)(H,36,44)/t19-,21-,22-,23-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 647.78 g/mol, XLogP of -0.88, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166634841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).