1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea

C49H96N14O — CID 155535027

IUPAC1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
SMILESN/C(=N\CC1CC1)NCCCCCCCCN(CCCCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCN/C(N)=N/CC1CC1)CCCCCCN/C(N)=N/CC1CC1
InChIInChI=1S/C49H96N14O/c50-45(58-37-41-21-22-41)54-29-13-5-1-3-9-17-33-62(34-18-10-4-2-6-14-30-55-46(51)59-38-42-23-24-42)49(64)63(35-19-11-7-15-31-56-47(52)60-39-43-25-26-43)36-20-12-8-16-32-57-48(53)61-40-44-27-28-44/h41-44H,1-40H2,(H3,50,54,58)(H3,51,55,59)(H3,52,56,60)(H3,53,57,61)
InChIKeyGTROZGCYPDDMKY-UHFFFAOYSA-N
MW897.40 g/mol
LogP6.77
Rot. Bonds40

About 1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea

1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea (PubChem CID 155535027) has the molecular formula C49H96N14O and a molecular weight of 897.40 g/mol. Its IUPAC name is 1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea.

Molecular Properties

Compound Name1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
PubChem CID155535027
Molecular FormulaC49H96N14O
Molecular Weight897.40 g/mol
Exact Mass896.79
IUPAC Name1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
SMILESN/C(=N\CC1CC1)NCCCCCCCCN(CCCCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCN/C(N)=N/CC1CC1)CCCCCCN/C(N)=N/CC1CC1
InChIInChI=1S/C49H96N14O/c50-45(58-37-41-21-22-41)54-29-13-5-1-3-9-17-33-62(34-18-10-4-2-6-14-30-55-46(51)59-38-42-23-24-42)49(64)63(35-19-11-7-15-31-56-47(52)60-39-43-25-26-43)36-20-12-8-16-32-57-48(53)61-40-44-27-28-44/h41-44H,1-40H2,(H3,50,54,58)(H3,51,55,59)(H3,52,56,60)(H3,53,57,61)
InChIKeyGTROZGCYPDDMKY-UHFFFAOYSA-N
XLogP6.77
TPSA225.19 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.40
LogP ≤ 56.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
The IUPAC name of 1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea (CID 155535027) is 1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea.
What is the SMILES notation for 1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
The canonical SMILES for 1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea is N/C(=N\CC1CC1)NCCCCCCCCN(CCCCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCN/C(N)=N/CC1CC1)CCCCCCN/C(N)=N/CC1CC1.
What is the InChIKey of 1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
The InChIKey is GTROZGCYPDDMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96N14O/c50-45(58-37-41-21-22-41)54-29-13-5-1-3-9-17-33-62(34-18-10-4-2-6-14-30-55-46(51)59-38-42-23-24-42)49(64)63(35-19-11-7-15-31-56-47(52)60-39-43-25-26-43)36-20-12-8-16-32-57-48(53)61-40-44-27-28-44/h41-44H,1-40H2,(H3,50,54,58)(H3,51,55,59)(H3,52,56,60)(H3,53,57,61).
What are the key properties of 1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea has a molecular weight of 897.40 g/mol, XLogP of 6.77, 40 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea is sourced from PubChem (CID 155535027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).