(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide

C49H64N8O6S2 — CID 71455197

IUPAC(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIInChI=1S/C49H64N8O6S2/c1-29(2)22-37(44(52)58)53-46(60)38(23-30(3)4)55-49(63)41(26-33-28-65-43-20-11-9-17-35(33)43)57-47(61)39(24-31-14-6-5-7-15-31)56-48(62)40(54-45(59)36(51)18-12-13-21-50)25-32-27-64-42-19-10-8-16-34(32)42/h5-11,14-17,19-20,27-30,36-41H,12-13,18,21-26,50-51H2,1-4H3,(H2,52,58)(H,53,60)(H,54,59)(H,55,63)(H,56,62)(H,57,61)/t36-,37-,38-,39-,40+,41+/m0/s1
InChIKeyFTFPIHQJPLQKAJ-PRFXMNKFSA-N
MW925.23 g/mol
LogP4.60
Rot. Bonds25

About (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide (PubChem CID 71455197) has the molecular formula C49H64N8O6S2 and a molecular weight of 925.23 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide
PubChem CID71455197
Molecular FormulaC49H64N8O6S2
Molecular Weight925.23 g/mol
Exact Mass924.44
IUPAC Name(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIInChI=1S/C49H64N8O6S2/c1-29(2)22-37(44(52)58)53-46(60)38(23-30(3)4)55-49(63)41(26-33-28-65-43-20-11-9-17-35(33)43)57-47(61)39(24-31-14-6-5-7-15-31)56-48(62)40(54-45(59)36(51)18-12-13-21-50)25-32-27-64-42-19-10-8-16-34(32)42/h5-11,14-17,19-20,27-30,36-41H,12-13,18,21-26,50-51H2,1-4H3,(H2,52,58)(H,53,60)(H,54,59)(H,55,63)(H,56,62)(H,57,61)/t36-,37-,38-,39-,40+,41+/m0/s1
InChIKeyFTFPIHQJPLQKAJ-PRFXMNKFSA-N
XLogP4.60
TPSA240.63 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.23
LogP ≤ 54.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide (CID 71455197) is (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O.
What is the InChIKey of (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide?
The InChIKey is FTFPIHQJPLQKAJ-PRFXMNKFSA-N. The full InChI is InChI=1S/C49H64N8O6S2/c1-29(2)22-37(44(52)58)53-46(60)38(23-30(3)4)55-49(63)41(26-33-28-65-43-20-11-9-17-35(33)43)57-47(61)39(24-31-14-6-5-7-15-31)56-48(62)40(54-45(59)36(51)18-12-13-21-50)25-32-27-64-42-19-10-8-16-34(32)42/h5-11,14-17,19-20,27-30,36-41H,12-13,18,21-26,50-51H2,1-4H3,(H2,52,58)(H,53,60)(H,54,59)(H,55,63)(H,56,62)(H,57,61)/t36-,37-,38-,39-,40+,41+/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide?
(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide has a molecular weight of 925.23 g/mol, XLogP of 4.60, 25 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 71455197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).