14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C43H54N6O11 — CID 89283395

IUPAC14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
SMILESCCCCOC[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N(C)C1C(=O)NCC(=O)NC(C(=O)O)Cc2ccc(OC)c(c2)-c2cc1ccc2OC)N(C)CC=O
InChIInChI=1S/C43H54N6O11/c1-6-7-19-60-26-34(48(2)17-18-50)41(54)47-32(21-27-11-9-8-10-12-27)40(53)45-25-38(52)49(3)39-29-14-16-36(59-5)31(23-29)30-20-28(13-15-35(30)58-4)22-33(43(56)57)46-37(51)24-44-42(39)55/h8-16,18,20,23,32-34,39H,6-7,17,19,21-22,24-26H2,1-5H3,(H,44,55)(H,45,53)(H,46,51)(H,47,54)(H,56,57)/t32-,33?,34-,39?/m1/s1
InChIKeyFJVLYJVDGPAADP-CZDFOGCVSA-N
MW830.94 g/mol
LogP1.27
Rot. Bonds19

About 14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 89283395) has the molecular formula C43H54N6O11 and a molecular weight of 830.94 g/mol. Its IUPAC name is 14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
PubChem CID89283395
Molecular FormulaC43H54N6O11
Molecular Weight830.94 g/mol
Exact Mass830.39
IUPAC Name14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
SMILESCCCCOC[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N(C)C1C(=O)NCC(=O)NC(C(=O)O)Cc2ccc(OC)c(c2)-c2cc1ccc2OC)N(C)CC=O
InChIInChI=1S/C43H54N6O11/c1-6-7-19-60-26-34(48(2)17-18-50)41(54)47-32(21-27-11-9-8-10-12-27)40(53)45-25-38(52)49(3)39-29-14-16-36(59-5)31(23-29)30-20-28(13-15-35(30)58-4)22-33(43(56)57)46-37(51)24-44-42(39)55/h8-16,18,20,23,32-34,39H,6-7,17,19,21-22,24-26H2,1-5H3,(H,44,55)(H,45,53)(H,46,51)(H,47,54)(H,56,57)/t32-,33?,34-,39?/m1/s1
InChIKeyFJVLYJVDGPAADP-CZDFOGCVSA-N
XLogP1.27
TPSA222.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.94
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The IUPAC name of 14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 89283395) is 14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.
What is the SMILES notation for 14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The canonical SMILES for 14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CCCCOC[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N(C)C1C(=O)NCC(=O)NC(C(=O)O)Cc2ccc(OC)c(c2)-c2cc1ccc2OC)N(C)CC=O.
What is the InChIKey of 14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The InChIKey is FJVLYJVDGPAADP-CZDFOGCVSA-N. The full InChI is InChI=1S/C43H54N6O11/c1-6-7-19-60-26-34(48(2)17-18-50)41(54)47-32(21-27-11-9-8-10-12-27)40(53)45-25-38(52)49(3)39-29-14-16-36(59-5)31(23-29)30-20-28(13-15-35(30)58-4)22-33(43(56)57)46-37(51)24-44-42(39)55/h8-16,18,20,23,32-34,39H,6-7,17,19,21-22,24-26H2,1-5H3,(H,44,55)(H,45,53)(H,46,51)(H,47,54)(H,56,57)/t32-,33?,34-,39?/m1/s1.
What are the key properties of 14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 830.94 g/mol, XLogP of 1.27, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[methyl(2-oxoethyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 89283395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).