(2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide

C29H47N7O — CID 155569552

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide
SMILESCC(C)C1CCC(N2CCC(n3cc(CNC(=O)[C@@H](N)CCCN=C(N)N)c4ccccc43)CC2)CC1
InChIInChI=1S/C29H47N7O/c1-20(2)21-9-11-23(12-10-21)35-16-13-24(14-17-35)36-19-22(25-6-3-4-8-27(25)36)18-34-28(37)26(30)7-5-15-33-29(31)32/h3-4,6,8,19-21,23-24,26H,5,7,9-18,30H2,1-2H3,(H,34,37)(H4,31,32,33)/t21?,23?,26-/m0/s1
InChIKeyWLQVWCBBPYAMOQ-KXUMESBHSA-N
MW509.74 g/mol
LogP3.49
Rot. Bonds10

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide (PubChem CID 155569552) has the molecular formula C29H47N7O and a molecular weight of 509.74 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide
PubChem CID155569552
Molecular FormulaC29H47N7O
Molecular Weight509.74 g/mol
Exact Mass509.38
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide
SMILESCC(C)C1CCC(N2CCC(n3cc(CNC(=O)[C@@H](N)CCCN=C(N)N)c4ccccc43)CC2)CC1
InChIInChI=1S/C29H47N7O/c1-20(2)21-9-11-23(12-10-21)35-16-13-24(14-17-35)36-19-22(25-6-3-4-8-27(25)36)18-34-28(37)26(30)7-5-15-33-29(31)32/h3-4,6,8,19-21,23-24,26H,5,7,9-18,30H2,1-2H3,(H,34,37)(H4,31,32,33)/t21?,23?,26-/m0/s1
InChIKeyWLQVWCBBPYAMOQ-KXUMESBHSA-N
XLogP3.49
TPSA127.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.74
LogP ≤ 53.49
H-Bond Donors ≤ 54
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 (2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide (CID 155569552) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide is CC(C)C1CCC(N2CCC(n3cc(CNC(=O)[C@@H](N)CCCN=C(N)N)c4ccccc43)CC2)CC1.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide?
The InChIKey is WLQVWCBBPYAMOQ-KXUMESBHSA-N. The full InChI is InChI=1S/C29H47N7O/c1-20(2)21-9-11-23(12-10-21)35-16-13-24(14-17-35)36-19-22(25-6-3-4-8-27(25)36)18-34-28(37)26(30)7-5-15-33-29(31)32/h3-4,6,8,19-21,23-24,26H,5,7,9-18,30H2,1-2H3,(H,34,37)(H4,31,32,33)/t21?,23?,26-/m0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide has a molecular weight of 509.74 g/mol, XLogP of 3.49, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]pentanamide is sourced from PubChem (CID 155569552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).