3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C39H61ClN10O12 — CID 90216718

IUPAC3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(=O)[C@H](CCc1ccc2cc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C39H61ClN10O12/c40-34-36(42)48-35(41)29(47-34)38(62)49-39(44)46-11-2-1-4-20-5-8-23-15-21(6-9-22(23)14-20)7-10-24(37(43)61)45-12-3-13-50(16-25(53)30(57)32(59)27(55)18-51)17-26(54)31(58)33(60)28(56)19-52/h5-6,8-9,14-15,24-28,30-33,45,51-60H,1-4,7,10-13,16-19H2,(H2,43,61)(H4,41,42,48)(H3,44,46,49,62)/t24-,25-,26-,27+,28+,30+,31+,32+,33+/m0/s1
InChIKeyUXMVMPRLBCKSGM-ROGXOBNMSA-N
MW897.43 g/mol
LogP-4.55
Rot. Bonds27

About 3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 90216718) has the molecular formula C39H61ClN10O12 and a molecular weight of 897.43 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID90216718
Molecular FormulaC39H61ClN10O12
Molecular Weight897.43 g/mol
Exact Mass896.42
IUPAC Name3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(=O)[C@H](CCc1ccc2cc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C39H61ClN10O12/c40-34-36(42)48-35(41)29(47-34)38(62)49-39(44)46-11-2-1-4-20-5-8-23-15-21(6-9-22(23)14-20)7-10-24(37(43)61)45-12-3-13-50(16-25(53)30(57)32(59)27(55)18-51)17-26(54)31(58)33(60)28(56)19-52/h5-6,8-9,14-15,24-28,30-33,45,51-60H,1-4,7,10-13,16-19H2,(H2,43,61)(H4,41,42,48)(H3,44,46,49,62)/t24-,25-,26-,27+,28+,30+,31+,32+,33+/m0/s1
InChIKeyUXMVMPRLBCKSGM-ROGXOBNMSA-N
XLogP-4.55
TPSA405.96 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.43
LogP ≤ 5-4.55
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

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'}

Analyze 3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 90216718) is 3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is NC(=O)[C@H](CCc1ccc2cc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is UXMVMPRLBCKSGM-ROGXOBNMSA-N. The full InChI is InChI=1S/C39H61ClN10O12/c40-34-36(42)48-35(41)29(47-34)38(62)49-39(44)46-11-2-1-4-20-5-8-23-15-21(6-9-22(23)14-20)7-10-24(37(43)61)45-12-3-13-50(16-25(53)30(57)32(59)27(55)18-51)17-26(54)31(58)33(60)28(56)19-52/h5-6,8-9,14-15,24-28,30-33,45,51-60H,1-4,7,10-13,16-19H2,(H2,43,61)(H4,41,42,48)(H3,44,46,49,62)/t24-,25-,26-,27+,28+,30+,31+,32+,33+/m0/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 897.43 g/mol, XLogP of -4.55, 27 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[6-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 90216718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).