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

C60H98Cl2N30O8 — CID 121478472

IUPAC3,5-diamino-N-[N'-[2-[4-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(N)=NCCCC[C@@H](N)C(=O)NCCN(CCNC(=O)NCCCCNC(=O)NCCN(CCNC(=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/C60H98Cl2N30O8/c61-45-49(67)87-47(65)43(85-45)53(95)89-57(73)79-23-17-37-9-13-39(14-10-37)99-35-33-91(29-25-75-51(93)41(63)7-1-3-19-77-55(69)70)31-27-83-59(97)81-21-5-6-22-82-60(98)84-28-32-92(30-26-76-52(94)42(64)8-2-4-20-78-56(71)72)34-36-100-40-15-11-38(12-16-40)18-24-80-58(74)90-54(96)44-48(66)88-50(68)46(62)86-44/h9-16,41-42H,1-8,17-36,63-64H2,(H,75,93)(H,76,94)(H4,65,67,87)(H4,66,68,88)(H4,69,70,77)(H4,71,72,78)(H2,81,83,97)(H2,82,84,98)(H3,73,79,89,95)(H3,74,80,90,96)/t41-,42-/m1/s1
InChIKeyPZGBBGPQEUHFSG-NCRNUEESSA-N
MW1438.55 g/mol
LogP-3.31
Rot. Bonds45

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

3,5-diamino-N-[N'-[2-[4-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 121478472) has the molecular formula C60H98Cl2N30O8 and a molecular weight of 1438.55 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[2-[4-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[2-[4-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID121478472
Molecular FormulaC60H98Cl2N30O8
Molecular Weight1438.55 g/mol
Exact Mass1436.76
IUPAC Name3,5-diamino-N-[N'-[2-[4-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(N)=NCCCC[C@@H](N)C(=O)NCCN(CCNC(=O)NCCCCNC(=O)NCCN(CCNC(=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/C60H98Cl2N30O8/c61-45-49(67)87-47(65)43(85-45)53(95)89-57(73)79-23-17-37-9-13-39(14-10-37)99-35-33-91(29-25-75-51(93)41(63)7-1-3-19-77-55(69)70)31-27-83-59(97)81-21-5-6-22-82-60(98)84-28-32-92(30-26-76-52(94)42(64)8-2-4-20-78-56(71)72)34-36-100-40-15-11-38(12-16-40)18-24-80-58(74)90-54(96)44-48(66)88-50(68)46(62)86-44/h9-16,41-42H,1-8,17-36,63-64H2,(H,75,93)(H,76,94)(H4,65,67,87)(H4,66,68,88)(H4,69,70,77)(H4,71,72,78)(H2,81,83,97)(H2,82,84,98)(H3,73,79,89,95)(H3,74,80,90,96)/t41-,42-/m1/s1
InChIKeyPZGBBGPQEUHFSG-NCRNUEESSA-N
XLogP-3.31
TPSA636.84 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds45
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.55
LogP ≤ 5-3.31
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-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]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'-[2-[4-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[2-[4-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 121478472) is 3,5-diamino-N-[N'-[2-[4-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[2-[4-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[2-[4-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is NC(N)=NCCCC[C@@H](N)C(=O)NCCN(CCNC(=O)NCCCCNC(=O)NCCN(CCNC(=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-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is PZGBBGPQEUHFSG-NCRNUEESSA-N. The full InChI is InChI=1S/C60H98Cl2N30O8/c61-45-49(67)87-47(65)43(85-45)53(95)89-57(73)79-23-17-37-9-13-39(14-10-37)99-35-33-91(29-25-75-51(93)41(63)7-1-3-19-77-55(69)70)31-27-83-59(97)81-21-5-6-22-82-60(98)84-28-32-92(30-26-76-52(94)42(64)8-2-4-20-78-56(71)72)34-36-100-40-15-11-38(12-16-40)18-24-80-58(74)90-54(96)44-48(66)88-50(68)46(62)86-44/h9-16,41-42H,1-8,17-36,63-64H2,(H,75,93)(H,76,94)(H4,65,67,87)(H4,66,68,88)(H4,69,70,77)(H4,71,72,78)(H2,81,83,97)(H2,82,84,98)(H3,73,79,89,95)(H3,74,80,90,96)/t41-,42-/m1/s1.
What are the key properties of 3,5-diamino-N-[N'-[2-[4-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[2-[4-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 1438.55 g/mol, XLogP of -3.31, 45 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-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 121478472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).