(2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide

C35H44N10O8 — CID 166626241

IUPAC(2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide
SMILESNC(=O)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIInChI=1S/C35H44N10O8/c36-29(46)16-25(32(37)49)40-34(51)27-20-53-19-23-17-39-43-45(23)14-4-3-12-30(47)38-18-31(48)44-13-6-11-28(44)35(52)41-26(33(50)42-27)15-22-9-5-8-21-7-1-2-10-24(21)22/h1-2,5,7-10,17,25-28H,3-4,6,11-16,18-20H2,(H2,36,46)(H2,37,49)(H,38,47)(H,40,51)(H,41,52)(H,42,50)/t25-,26-,27-,28-/m0/s1
InChIKeyPBYMTHRPQMFQSZ-LJWNLINESA-N
MW732.80 g/mol
LogP-1.70
Rot. Bonds7

About (2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide

(2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide (PubChem CID 166626241) has the molecular formula C35H44N10O8 and a molecular weight of 732.80 g/mol. Its IUPAC name is (2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide
PubChem CID166626241
Molecular FormulaC35H44N10O8
Molecular Weight732.80 g/mol
Exact Mass732.33
IUPAC Name(2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide
SMILESNC(=O)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIInChI=1S/C35H44N10O8/c36-29(46)16-25(32(37)49)40-34(51)27-20-53-19-23-17-39-43-45(23)14-4-3-12-30(47)38-18-31(48)44-13-6-11-28(44)35(52)41-26(33(50)42-27)15-22-9-5-8-21-7-1-2-10-24(21)22/h1-2,5,7-10,17,25-28H,3-4,6,11-16,18-20H2,(H2,36,46)(H2,37,49)(H,38,47)(H,40,51)(H,41,52)(H,42,50)/t25-,26-,27-,28-/m0/s1
InChIKeyPBYMTHRPQMFQSZ-LJWNLINESA-N
XLogP-1.70
TPSA262.83 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide?
The IUPAC name of (2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide (CID 166626241) is (2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide.
What is the SMILES notation for (2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide?
The canonical SMILES for (2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide is NC(=O)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O.
What is the InChIKey of (2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide?
The InChIKey is PBYMTHRPQMFQSZ-LJWNLINESA-N. The full InChI is InChI=1S/C35H44N10O8/c36-29(46)16-25(32(37)49)40-34(51)27-20-53-19-23-17-39-43-45(23)14-4-3-12-30(47)38-18-31(48)44-13-6-11-28(44)35(52)41-26(33(50)42-27)15-22-9-5-8-21-7-1-2-10-24(21)22/h1-2,5,7-10,17,25-28H,3-4,6,11-16,18-20H2,(H2,36,46)(H2,37,49)(H,38,47)(H,40,51)(H,41,52)(H,42,50)/t25-,26-,27-,28-/m0/s1.
What are the key properties of (2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide?
(2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide has a molecular weight of 732.80 g/mol, XLogP of -1.70, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(18S,21S,24S)-21-(naphthalen-1-ylmethyl)-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-carbonyl]amino]butanediamide is sourced from PubChem (CID 166626241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).