(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

C31H51N9O7 — CID 166630252

IUPAC(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CCCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIInChI=1S/C31H51N9O7/c1-6-19(4)26-30(45)36-23(28(43)35-22(27(32)42)14-18(2)3)17-47-16-21-15-33-38-40(21)13-8-7-11-25(41)34-20(5)31(46)39-12-9-10-24(39)29(44)37-26/h15,18-20,22-24,26H,6-14,16-17H2,1-5H3,(H2,32,42)(H,34,41)(H,35,43)(H,36,45)(H,37,44)/t19-,20-,22-,23-,24-,26-/m0/s1
InChIKeyVBIRFOFKGKKPRO-ZMJMZXRRSA-N
MW661.81 g/mol
LogP-0.49
Rot. Bonds7

About (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

(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 (PubChem CID 166630252) has the molecular formula C31H51N9O7 and a molecular weight of 661.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166630252
Molecular FormulaC31H51N9O7
Molecular Weight661.81 g/mol
Exact Mass661.39
IUPAC Name(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CCCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIInChI=1S/C31H51N9O7/c1-6-19(4)26-30(45)36-23(28(43)35-22(27(32)42)14-18(2)3)17-47-16-21-15-33-38-40(21)13-8-7-11-25(41)34-20(5)31(46)39-12-9-10-24(39)29(44)37-26/h15,18-20,22-24,26H,6-14,16-17H2,1-5H3,(H2,32,42)(H,34,41)(H,35,43)(H,36,45)(H,37,44)/t19-,20-,22-,23-,24-,26-/m0/s1
InChIKeyVBIRFOFKGKKPRO-ZMJMZXRRSA-N
XLogP-0.49
TPSA219.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.81
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CCCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O.
What is the InChIKey of (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?
The InChIKey is VBIRFOFKGKKPRO-ZMJMZXRRSA-N. The full InChI is InChI=1S/C31H51N9O7/c1-6-19(4)26-30(45)36-23(28(43)35-22(27(32)42)14-18(2)3)17-47-16-21-15-33-38-40(21)13-8-7-11-25(41)34-20(5)31(46)39-12-9-10-24(39)29(44)37-26/h15,18-20,22-24,26H,6-14,16-17H2,1-5H3,(H2,32,42)(H,34,41)(H,35,43)(H,36,45)(H,37,44)/t19-,20-,22-,23-,24-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 661.81 g/mol, XLogP of -0.49, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166630252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).