3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C26H45ClN8O7 — CID 59641722

IUPAC3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCN2CCCC(OCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO[C@@H](C)O3)C2)nc1Cl
InChIInChI=1S/C26H45ClN8O7/c1-15-23(27)33-20(24(28)32-15)25(39)34-26(29)31-7-3-4-9-35-10-5-6-17(13-35)40-11-8-30-12-18(36)21(37)22(38)19-14-41-16(2)42-19/h16-19,21-22,30,36-38H,3-14H2,1-2H3,(H2,28,32)(H3,29,31,34,39)/t16-,17?,18+,19-,21-,22-/m1/s1
InChIKeyZOAJAGKCBVGFKD-HPCZSHSNSA-N
MW617.15 g/mol
LogP-1.24
Rot. Bonds15

About 3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 59641722) has the molecular formula C26H45ClN8O7 and a molecular weight of 617.15 g/mol. Its IUPAC name is 3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID59641722
Molecular FormulaC26H45ClN8O7
Molecular Weight617.15 g/mol
Exact Mass616.31
IUPAC Name3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCN2CCCC(OCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO[C@@H](C)O3)C2)nc1Cl
InChIInChI=1S/C26H45ClN8O7/c1-15-23(27)33-20(24(28)32-15)25(39)34-26(29)31-7-3-4-9-35-10-5-6-17(13-35)40-11-8-30-12-18(36)21(37)22(38)19-14-41-16(2)42-19/h16-19,21-22,30,36-38H,3-14H2,1-2H3,(H2,28,32)(H3,29,31,34,39)/t16-,17?,18+,19-,21-,22-/m1/s1
InChIKeyZOAJAGKCBVGFKD-HPCZSHSNSA-N
XLogP-1.24
TPSA222.93 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.15
LogP ≤ 5-1.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 59641722) is 3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is Cc1nc(N)c(C(=O)N/C(N)=N/CCCCN2CCCC(OCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO[C@@H](C)O3)C2)nc1Cl.
What is the InChIKey of 3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is ZOAJAGKCBVGFKD-HPCZSHSNSA-N. The full InChI is InChI=1S/C26H45ClN8O7/c1-15-23(27)33-20(24(28)32-15)25(39)34-26(29)31-7-3-4-9-35-10-5-6-17(13-35)40-11-8-30-12-18(36)21(37)22(38)19-14-41-16(2)42-19/h16-19,21-22,30,36-38H,3-14H2,1-2H3,(H2,28,32)(H3,29,31,34,39)/t16-,17?,18+,19-,21-,22-/m1/s1.
What are the key properties of 3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 617.15 g/mol, XLogP of -1.24, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-methyl-N-[N'-[4-[3-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59641722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).