(18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide

C34H43N9O7 — CID 166627781

IUPAC(18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide
SMILESC[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/C34H43N9O7/c1-21(31(35)46)38-33(48)27-20-50-19-24-17-37-41-43(24)15-5-4-13-29(44)36-18-30(45)42-14-7-12-28(42)34(49)39-26(32(47)40-27)16-23-10-6-9-22-8-2-3-11-25(22)23/h2-3,6,8-11,17,21,26-28H,4-5,7,12-16,18-20H2,1H3,(H2,35,46)(H,36,44)(H,38,48)(H,39,49)(H,40,47)/t21-,26-,27-,28-/m0/s1
InChIKeyLPIONRSZYKYFCB-FYYOVZQQSA-N
MW689.77 g/mol
LogP-0.56
Rot. Bonds5

About (18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide

(18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide (PubChem CID 166627781) has the molecular formula C34H43N9O7 and a molecular weight of 689.77 g/mol. Its IUPAC name is (18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide.

Molecular Properties

Compound Name(18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide
PubChem CID166627781
Molecular FormulaC34H43N9O7
Molecular Weight689.77 g/mol
Exact Mass689.33
IUPAC Name(18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide
SMILESC[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/C34H43N9O7/c1-21(31(35)46)38-33(48)27-20-50-19-24-17-37-41-43(24)15-5-4-13-29(44)36-18-30(45)42-14-7-12-28(42)34(49)39-26(32(47)40-27)16-23-10-6-9-22-8-2-3-11-25(22)23/h2-3,6,8-11,17,21,26-28H,4-5,7,12-16,18-20H2,1H3,(H2,35,46)(H,36,44)(H,38,48)(H,39,49)(H,40,47)/t21-,26-,27-,28-/m0/s1
InChIKeyLPIONRSZYKYFCB-FYYOVZQQSA-N
XLogP-0.56
TPSA219.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.77
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide?
The IUPAC name of (18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide (CID 166627781) is (18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide.
What is the SMILES notation for (18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide?
The canonical SMILES for (18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide is 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 (18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide?
The InChIKey is LPIONRSZYKYFCB-FYYOVZQQSA-N. The full InChI is InChI=1S/C34H43N9O7/c1-21(31(35)46)38-33(48)27-20-50-19-24-17-37-41-43(24)15-5-4-13-29(44)36-18-30(45)42-14-7-12-28(42)34(49)39-26(32(47)40-27)16-23-10-6-9-22-8-2-3-11-25(22)23/h2-3,6,8-11,17,21,26-28H,4-5,7,12-16,18-20H2,1H3,(H2,35,46)(H,36,44)(H,38,48)(H,39,49)(H,40,47)/t21-,26-,27-,28-/m0/s1.
What are the key properties of (18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide?
(18S,21S,24S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide has a molecular weight of 689.77 g/mol, XLogP of -0.56, 5 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-1-oxopropan-2-yl]-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-carboxamide is sourced from PubChem (CID 166627781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).