(2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C25H37N9O3 — CID 90421373

IUPAC(2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@@H](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nn[nH]n1)C3)NC(=O)CN(C)C
InChIInChI=1S/C25H37N9O3/c1-5-15(2)19(28-22(35)14-33(3)4)12-26-18-10-9-16-7-6-8-17-11-20(34(23(16)17)25(18)37)24(36)27-13-21-29-31-32-30-21/h6-8,15,18-20,26H,5,9-14H2,1-4H3,(H,27,36)(H,28,35)(H,29,30,31,32)/t15-,18-,19+,20-/m0/s1
InChIKeyHCLRQDRRWIANGD-QLIIJSOBSA-N
MW511.63 g/mol
LogP-0.23
Rot. Bonds11

About (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 90421373) has the molecular formula C25H37N9O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID90421373
Molecular FormulaC25H37N9O3
Molecular Weight511.63 g/mol
Exact Mass511.30
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@@H](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nn[nH]n1)C3)NC(=O)CN(C)C
InChIInChI=1S/C25H37N9O3/c1-5-15(2)19(28-22(35)14-33(3)4)12-26-18-10-9-16-7-6-8-17-11-20(34(23(16)17)25(18)37)24(36)27-13-21-29-31-32-30-21/h6-8,15,18-20,26H,5,9-14H2,1-4H3,(H,27,36)(H,28,35)(H,29,30,31,32)/t15-,18-,19+,20-/m0/s1
InChIKeyHCLRQDRRWIANGD-QLIIJSOBSA-N
XLogP-0.23
TPSA148.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 90421373) is (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CC[C@H](C)[C@@H](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nn[nH]n1)C3)NC(=O)CN(C)C.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is HCLRQDRRWIANGD-QLIIJSOBSA-N. The full InChI is InChI=1S/C25H37N9O3/c1-5-15(2)19(28-22(35)14-33(3)4)12-26-18-10-9-16-7-6-8-17-11-20(34(23(16)17)25(18)37)24(36)27-13-21-29-31-32-30-21/h6-8,15,18-20,26H,5,9-14H2,1-4H3,(H,27,36)(H,28,35)(H,29,30,31,32)/t15-,18-,19+,20-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 511.63 g/mol, XLogP of -0.23, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 90421373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).