(2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide

C28H46Cl2N8O3 — CID 71296029

IUPAC(2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCCN)C(=O)NCC1CCC(N=C(N)N)CC1
InChIInChI=1S/C28H46Cl2N8O3/c29-21-12-9-19(15-22(21)30)16-25(39)37-24(6-2-4-14-32)27(41)38-23(5-1-3-13-31)26(40)35-17-18-7-10-20(11-8-18)36-28(33)34/h9,12,15,18,20,23-24H,1-8,10-11,13-14,16-17,31-32H2,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t18?,20?,23-,24-/m0/s1
InChIKeyOWKCLMWSCHVRNJ-LEDPEUEOSA-N
MW613.64 g/mol
LogP1.71
Rot. Bonds17

About (2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide (PubChem CID 71296029) has the molecular formula C28H46Cl2N8O3 and a molecular weight of 613.64 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide
PubChem CID71296029
Molecular FormulaC28H46Cl2N8O3
Molecular Weight613.64 g/mol
Exact Mass612.31
IUPAC Name(2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCCN)C(=O)NCC1CCC(N=C(N)N)CC1
InChIInChI=1S/C28H46Cl2N8O3/c29-21-12-9-19(15-22(21)30)16-25(39)37-24(6-2-4-14-32)27(41)38-23(5-1-3-13-31)26(40)35-17-18-7-10-20(11-8-18)36-28(33)34/h9,12,15,18,20,23-24H,1-8,10-11,13-14,16-17,31-32H2,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t18?,20?,23-,24-/m0/s1
InChIKeyOWKCLMWSCHVRNJ-LEDPEUEOSA-N
XLogP1.71
TPSA203.74 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 51.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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 (2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide (CID 71296029) is (2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide is NCCCC[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCCN)C(=O)NCC1CCC(N=C(N)N)CC1.
What is the InChIKey of (2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide?
The InChIKey is OWKCLMWSCHVRNJ-LEDPEUEOSA-N. The full InChI is InChI=1S/C28H46Cl2N8O3/c29-21-12-9-19(15-22(21)30)16-25(39)37-24(6-2-4-14-32)27(41)38-23(5-1-3-13-31)26(40)35-17-18-7-10-20(11-8-18)36-28(33)34/h9,12,15,18,20,23-24H,1-8,10-11,13-14,16-17,31-32H2,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t18?,20?,23-,24-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide?
(2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide has a molecular weight of 613.64 g/mol, XLogP of 1.71, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(2S)-6-amino-1-[[4-(diaminomethylideneamino)cyclohexyl]methylamino]-1-oxohexan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide is sourced from PubChem (CID 71296029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).