3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

C45H68N10O12 — CID 169109821

IUPAC3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(-c2ccc(CCCNC(=O)[C@@H](N)CCCCN(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)cc2)cc1)NC(=O)c1nc2cc[nH]c2nc1N
InChIInChI=1S/C45H68N10O12/c46-30(8-2-4-21-55(22-32(58)37(62)39(64)34(60)24-56)23-33(59)38(63)40(65)35(61)25-57)43(66)50-19-5-7-27-11-15-29(16-12-27)28-13-9-26(10-14-28)6-1-3-18-51-45(48)54-44(67)36-41(47)53-42-31(52-36)17-20-49-42/h9-17,20,30,32-35,37-40,56-65H,1-8,18-19,21-25,46H2,(H,50,66)(H3,47,49,53)(H3,48,51,54,67)/t30-,32-,33-,34+,35+,37+,38+,39+,40+/m0/s1
InChIKeyVWOCCBHKZTXLRR-ZTSYTZDESA-N
MW941.10 g/mol
LogP-3.01
Rot. Bonds29

About 3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (PubChem CID 169109821) has the molecular formula C45H68N10O12 and a molecular weight of 941.10 g/mol. Its IUPAC name is 3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
PubChem CID169109821
Molecular FormulaC45H68N10O12
Molecular Weight941.10 g/mol
Exact Mass940.50
IUPAC Name3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(-c2ccc(CCCNC(=O)[C@@H](N)CCCCN(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)cc2)cc1)NC(=O)c1nc2cc[nH]c2nc1N
InChIInChI=1S/C45H68N10O12/c46-30(8-2-4-21-55(22-32(58)37(62)39(64)34(60)24-56)23-33(59)38(63)40(65)35(61)25-57)43(66)50-19-5-7-27-11-15-29(16-12-27)28-13-9-26(10-14-28)6-1-3-18-51-45(48)54-44(67)36-41(47)53-42-31(52-36)17-20-49-42/h9-17,20,30,32-35,37-40,56-65H,1-8,18-19,21-25,46H2,(H,50,66)(H3,47,49,53)(H3,48,51,54,67)/t30-,32-,33-,34+,35+,37+,38+,39+,40+/m0/s1
InChIKeyVWOCCBHKZTXLRR-ZTSYTZDESA-N
XLogP-3.01
TPSA395.73 Ų
H-Bond Donors16
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.10
LogP ≤ 5-3.01
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1018

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-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (CID 169109821) is 3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(-c2ccc(CCCNC(=O)[C@@H](N)CCCCN(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)cc2)cc1)NC(=O)c1nc2cc[nH]c2nc1N.
What is the InChIKey of 3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The InChIKey is VWOCCBHKZTXLRR-ZTSYTZDESA-N. The full InChI is InChI=1S/C45H68N10O12/c46-30(8-2-4-21-55(22-32(58)37(62)39(64)34(60)24-56)23-33(59)38(63)40(65)35(61)25-57)43(66)50-19-5-7-27-11-15-29(16-12-27)28-13-9-26(10-14-28)6-1-3-18-51-45(48)54-44(67)36-41(47)53-42-31(52-36)17-20-49-42/h9-17,20,30,32-35,37-40,56-65H,1-8,18-19,21-25,46H2,(H,50,66)(H3,47,49,53)(H3,48,51,54,67)/t30-,32-,33-,34+,35+,37+,38+,39+,40+/m0/s1.
What are the key properties of 3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide has a molecular weight of 941.10 g/mol, XLogP of -3.01, 29 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is sourced from PubChem (CID 169109821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).