(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C44H61N11O8 — CID 145310982

IUPAC(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCCCCCn1cc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)nc1=O
InChIInChI=1S/C44H61N11O8/c1-5-6-7-8-9-20-55-26-33(27(2)51-44(55)61)40(57)52-34(14-15-45)43(60)54(4)38-30-11-13-37(63-22-18-48)32(25-30)31-23-29(10-12-36(31)62-21-17-47)24-35(41(58)49-19-16-46)53-39(56)28(3)50-42(38)59/h10-13,23,25-26,28,34-35,38H,5-9,14-15,17-22,24,45,47-48H2,1-4H3,(H,49,58)(H,50,59)(H,52,57)(H,53,56)/t28-,34-,35-,38-/m0/s1
InChIKeyQNSXHPXDKFZSCM-FDKKACDXSA-N
MW872.04 g/mol
LogP0.70
Rot. Bonds20

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 145310982) has the molecular formula C44H61N11O8 and a molecular weight of 872.04 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

Compound Name(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
PubChem CID145310982
Molecular FormulaC44H61N11O8
Molecular Weight872.04 g/mol
Exact Mass871.47
IUPAC Name(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCCCCCn1cc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)nc1=O
InChIInChI=1S/C44H61N11O8/c1-5-6-7-8-9-20-55-26-33(27(2)51-44(55)61)40(57)52-34(14-15-45)43(60)54(4)38-30-11-13-37(63-22-18-48)32(25-30)31-23-29(10-12-36(31)62-21-17-47)24-35(41(58)49-19-16-46)53-39(56)28(3)50-42(38)59/h10-13,23,25-26,28,34-35,38H,5-9,14-15,17-22,24,45,47-48H2,1-4H3,(H,49,58)(H,50,59)(H,52,57)(H,53,56)/t28-,34-,35-,38-/m0/s1
InChIKeyQNSXHPXDKFZSCM-FDKKACDXSA-N
XLogP0.70
TPSA291.91 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.04
LogP ≤ 50.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 145310982) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.
What is the SMILES notation for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The canonical SMILES for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCCCCCn1cc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)nc1=O.
What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The InChIKey is QNSXHPXDKFZSCM-FDKKACDXSA-N. The full InChI is InChI=1S/C44H61N11O8/c1-5-6-7-8-9-20-55-26-33(27(2)51-44(55)61)40(57)52-34(14-15-45)43(60)54(4)38-30-11-13-37(63-22-18-48)32(25-30)31-23-29(10-12-36(31)62-21-17-47)24-35(41(58)49-19-16-46)53-39(56)28(3)50-42(38)59/h10-13,23,25-26,28,34-35,38H,5-9,14-15,17-22,24,45,47-48H2,1-4H3,(H,49,58)(H,50,59)(H,52,57)(H,53,56)/t28-,34-,35-,38-/m0/s1.
What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 872.04 g/mol, XLogP of 0.70, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(1-heptyl-4-methyl-2-oxopyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 145310982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).