3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid

About 3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid

3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid (PubChem CID 21147094) has the molecular formula C47H79N13O11 and a molecular weight of 1002.23 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name	3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid
PubChem CID	21147094
Molecular Formula	C47H79N13O11
Molecular Weight	1002.23 g/mol
Exact Mass	1001.60
IUPAC Name	3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid
SMILES	CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NCC(N)=O
InChI	InChI=1S/C47H79N13O11/c1-8-28(6)39(60-42(67)32(17-12-13-19-48)55-41(66)31(54-29(7)61)18-14-20-52-47(50)51)46(71)59-34(22-27(4)5)44(69)57-35(23-30-15-10-9-11-16-30)45(70)56-33(21-26(2)3)43(68)58-36(24-38(63)64)40(65)53-25-37(49)62/h9-11,15-16,26-28,31-36,39H,8,12-14,17-25,48H2,1-7H3,(H2,49,62)(H,53,65)(H,54,61)(H,55,66)(H,56,70)(H,57,69)(H,58,68)(H,59,71)(H,60,67)(H,63,64)(H4,50,51,52)
InChIKey	VIQYCLDEYAEKBM-UHFFFAOYSA-N
XLogP	-1.96
TPSA	403.61 Å²
H-Bond Donors	13
H-Bond Acceptors	12
Rotatable Bonds	34
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.23
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid (CID 21147094) is 3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NCC(N)=O.

What is the InChIKey of 3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid?

The InChIKey is VIQYCLDEYAEKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H79N13O11/c1-8-28(6)39(60-42(67)32(17-12-13-19-48)55-41(66)31(54-29(7)61)18-14-20-52-47(50)51)46(71)59-34(22-27(4)5)44(69)57-35(23-30-15-10-9-11-16-30)45(70)56-33(21-26(2)3)43(68)58-36(24-38(63)64)40(65)53-25-37(49)62/h9-11,15-16,26-28,31-36,39H,8,12-14,17-25,48H2,1-7H3,(H2,49,62)(H,53,65)(H,54,61)(H,55,66)(H,56,70)(H,57,69)(H,58,68)(H,59,71)(H,60,67)(H,63,64)(H4,50,51,52).

What are the key properties of 3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid?

Where does this data come from?

All data for 3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 21147094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).