3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C29H45ClN10O4 — CID 24873057

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@H](CCCC1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC[C@H](O)c1ccc(O)c(NC=O)c1
InChIInChI=1S/C29H45ClN10O4/c1-18(35-16-23(43)20-7-8-22(42)21(15-20)36-17-41)5-4-6-19-9-13-40(14-10-19)12-3-2-11-34-29(33)39-28(44)24-26(31)38-27(32)25(30)37-24/h7-8,15,17-19,23,35,42-43H,2-6,9-14,16H2,1H3,(H,36,41)(H4,31,32,38)(H3,33,34,39,44)/t18-,23+/m1/s1
InChIKeyIVWSWXKOQHWRGP-JPYJTQIMSA-N
MW633.20 g/mol
LogP1.99
Rot. Bonds16

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 24873057) has the molecular formula C29H45ClN10O4 and a molecular weight of 633.20 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID24873057
Molecular FormulaC29H45ClN10O4
Molecular Weight633.20 g/mol
Exact Mass632.33
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@H](CCCC1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC[C@H](O)c1ccc(O)c(NC=O)c1
InChIInChI=1S/C29H45ClN10O4/c1-18(35-16-23(43)20-7-8-22(42)21(15-20)36-17-41)5-4-6-19-9-13-40(14-10-19)12-3-2-11-34-29(33)39-28(44)24-26(31)38-27(32)25(30)37-24/h7-8,15,17-19,23,35,42-43H,2-6,9-14,16H2,1H3,(H,36,41)(H4,31,32,38)(H3,33,34,39,44)/t18-,23+/m1/s1
InChIKeyIVWSWXKOQHWRGP-JPYJTQIMSA-N
XLogP1.99
TPSA230.13 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.20
LogP ≤ 51.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 24873057) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is C[C@H](CCCC1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC[C@H](O)c1ccc(O)c(NC=O)c1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is IVWSWXKOQHWRGP-JPYJTQIMSA-N. The full InChI is InChI=1S/C29H45ClN10O4/c1-18(35-16-23(43)20-7-8-22(42)21(15-20)36-17-41)5-4-6-19-9-13-40(14-10-19)12-3-2-11-34-29(33)39-28(44)24-26(31)38-27(32)25(30)37-24/h7-8,15,17-19,23,35,42-43H,2-6,9-14,16H2,1H3,(H,36,41)(H4,31,32,38)(H3,33,34,39,44)/t18-,23+/m1/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 633.20 g/mol, XLogP of 1.99, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24873057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).