3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C64H106Cl2N30O8 — CID 121478526

IUPAC3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(N)=NCCCC[C@@H](N)C(=O)NCCCN(CCCNC(=O)NCCCCNC(=O)NCCCN(CCCNC(=O)[C@H](N)CCCCN=C(N)N)CCOc1ccc(CC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)CCOc1ccc(CC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C64H106Cl2N30O8/c65-49-53(71)91-51(69)47(89-49)57(99)93-61(77)83-31-21-41-13-17-43(18-14-41)103-39-37-95(33-7-27-79-55(97)45(67)11-1-3-23-81-59(73)74)35-9-29-87-63(101)85-25-5-6-26-86-64(102)88-30-10-36-96(34-8-28-80-56(98)46(68)12-2-4-24-82-60(75)76)38-40-104-44-19-15-42(16-20-44)22-32-84-62(78)94-58(100)48-52(70)92-54(72)50(66)90-48/h13-20,45-46H,1-12,21-40,67-68H2,(H,79,97)(H,80,98)(H4,69,71,91)(H4,70,72,92)(H4,73,74,81)(H4,75,76,82)(H2,85,87,101)(H2,86,88,102)(H3,77,83,93,99)(H3,78,84,94,100)/t45-,46-/m1/s1
InChIKeyVQCANKIEHYCPNL-AWSIMMLFSA-N
MW1494.66 g/mol
LogP-1.75
Rot. Bonds49

About 3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 121478526) has the molecular formula C64H106Cl2N30O8 and a molecular weight of 1494.66 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID121478526
Molecular FormulaC64H106Cl2N30O8
Molecular Weight1494.66 g/mol
Exact Mass1492.82
IUPAC Name3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(N)=NCCCC[C@@H](N)C(=O)NCCCN(CCCNC(=O)NCCCCNC(=O)NCCCN(CCCNC(=O)[C@H](N)CCCCN=C(N)N)CCOc1ccc(CC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)CCOc1ccc(CC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C64H106Cl2N30O8/c65-49-53(71)91-51(69)47(89-49)57(99)93-61(77)83-31-21-41-13-17-43(18-14-41)103-39-37-95(33-7-27-79-55(97)45(67)11-1-3-23-81-59(73)74)35-9-29-87-63(101)85-25-5-6-26-86-64(102)88-30-10-36-96(34-8-28-80-56(98)46(68)12-2-4-24-82-60(75)76)38-40-104-44-19-15-42(16-20-44)22-32-84-62(78)94-58(100)48-52(70)92-54(72)50(66)90-48/h13-20,45-46H,1-12,21-40,67-68H2,(H,79,97)(H,80,98)(H4,69,71,91)(H4,70,72,92)(H4,73,74,81)(H4,75,76,82)(H2,85,87,101)(H2,86,88,102)(H3,77,83,93,99)(H3,78,84,94,100)/t45-,46-/m1/s1
InChIKeyVQCANKIEHYCPNL-AWSIMMLFSA-N
XLogP-1.75
TPSA636.84 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds49
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.66
LogP ≤ 5-1.75
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

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'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide with MolForge

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Related Compounds

N,N'-bis[2-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethyl]butanediamide
CID 121478474
3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
CID 158759360
tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate
CID 134214240
methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate
CID 11598404
3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane
CID 158836138
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 142276310
3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
CID 87372585
3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 10175639
2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide
CID 145118031
3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
CID 169427515
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 142276304
3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 140668790

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 121478526) is 3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is NC(N)=NCCCC[C@@H](N)C(=O)NCCCN(CCCNC(=O)NCCCCNC(=O)NCCCN(CCCNC(=O)[C@H](N)CCCCN=C(N)N)CCOc1ccc(CC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)CCOc1ccc(CC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is VQCANKIEHYCPNL-AWSIMMLFSA-N. The full InChI is InChI=1S/C64H106Cl2N30O8/c65-49-53(71)91-51(69)47(89-49)57(99)93-61(77)83-31-21-41-13-17-43(18-14-41)103-39-37-95(33-7-27-79-55(97)45(67)11-1-3-23-81-59(73)74)35-9-29-87-63(101)85-25-5-6-26-86-64(102)88-30-10-36-96(34-8-28-80-56(98)46(68)12-2-4-24-82-60(75)76)38-40-104-44-19-15-42(16-20-44)22-32-84-62(78)94-58(100)48-52(70)92-54(72)50(66)90-48/h13-20,45-46H,1-12,21-40,67-68H2,(H,79,97)(H,80,98)(H4,69,71,91)(H4,70,72,92)(H4,73,74,81)(H4,75,76,82)(H2,85,87,101)(H2,86,88,102)(H3,77,83,93,99)(H3,78,84,94,100)/t45-,46-/m1/s1.
What are the key properties of 3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 1494.66 g/mol, XLogP of -1.75, 49 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 121478526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).