3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide

C31H49ClN8O7 — CID 123201127

IUPAC3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide
SMILESCc1ccccc1CC(CNCC1CCN(C(=O)CCNCC(O)C(O)C(O)C(O)CO)CC1)CNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C31H49ClN8O7/c1-18-4-2-3-5-21(18)12-20(15-37-31(47)25-29(33)39-30(34)28(32)38-25)14-36-13-19-7-10-40(11-8-19)24(44)6-9-35-16-22(42)26(45)27(46)23(43)17-41/h2-5,19-20,22-23,26-27,35-36,41-43,45-46H,6-17H2,1H3,(H,37,47)(H4,33,34,39)
InChIKeyKHUCEOAKSIQINH-UHFFFAOYSA-N
MW681.24 g/mol
LogP-1.56
Rot. Bonds18

About 3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide (PubChem CID 123201127) has the molecular formula C31H49ClN8O7 and a molecular weight of 681.24 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide
PubChem CID123201127
Molecular FormulaC31H49ClN8O7
Molecular Weight681.24 g/mol
Exact Mass680.34
IUPAC Name3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide
SMILESCc1ccccc1CC(CNCC1CCN(C(=O)CCNCC(O)C(O)C(O)C(O)CO)CC1)CNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C31H49ClN8O7/c1-18-4-2-3-5-21(18)12-20(15-37-31(47)25-29(33)39-30(34)28(32)38-25)14-36-13-19-7-10-40(11-8-19)24(44)6-9-35-16-22(42)26(45)27(46)23(43)17-41/h2-5,19-20,22-23,26-27,35-36,41-43,45-46H,6-17H2,1H3,(H,37,47)(H4,33,34,39)
InChIKeyKHUCEOAKSIQINH-UHFFFAOYSA-N
XLogP-1.56
TPSA252.44 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.24
LogP ≤ 5-1.56
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide (CID 123201127) is 3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide is Cc1ccccc1CC(CNCC1CCN(C(=O)CCNCC(O)C(O)C(O)C(O)CO)CC1)CNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide?
The InChIKey is KHUCEOAKSIQINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49ClN8O7/c1-18-4-2-3-5-21(18)12-20(15-37-31(47)25-29(33)39-30(34)28(32)38-25)14-36-13-19-7-10-40(11-8-19)24(44)6-9-35-16-22(42)26(45)27(46)23(43)17-41/h2-5,19-20,22-23,26-27,35-36,41-43,45-46H,6-17H2,1H3,(H,37,47)(H4,33,34,39).
What are the key properties of 3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide has a molecular weight of 681.24 g/mol, XLogP of -1.56, 18 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide is sourced from PubChem (CID 123201127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).