1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide

About 1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide

1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 21149093) has the molecular formula C48H68N16O8 and a molecular weight of 997.18 g/mol. Its IUPAC name is 1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
PubChem CID	21149093
Molecular Formula	C48H68N16O8
Molecular Weight	997.18 g/mol
Exact Mass	996.54
IUPAC Name	1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
SMILES	CC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(N)=O
InChI	InChI=1S/C48H68N16O8/c1-28(41(51)66)59-46(71)39-17-10-20-64(39)47(72)36(15-7-8-18-49)60-40(65)26-57-43(68)38(22-30-24-56-34-14-6-5-13-32(30)34)63-44(69)35(16-9-19-55-48(52)53)61-45(70)37(21-29-11-3-2-4-12-29)62-42(67)33(50)23-31-25-54-27-58-31/h2-6,11-14,24-25,27-28,33,35-39,56H,7-10,15-23,26,49-50H2,1H3,(H2,51,66)(H,54,58)(H,57,68)(H,59,71)(H,60,65)(H,61,70)(H,62,67)(H,63,69)(H4,52,53,55)
InChIKey	BGZVZLKWMOLVEA-UHFFFAOYSA-N
XLogP	-2.53
TPSA	398.91 Å²
H-Bond Donors	13
H-Bond Acceptors	12
Rotatable Bonds	28
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.18
LogP ≤ 5	-2.53
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 1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide (CID 21149093) is 1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide is CC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(N)=O.

What is the InChIKey of 1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is BGZVZLKWMOLVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N16O8/c1-28(41(51)66)59-46(71)39-17-10-20-64(39)47(72)36(15-7-8-18-49)60-40(65)26-57-43(68)38(22-30-24-56-34-14-6-5-13-32(30)34)63-44(69)35(16-9-19-55-48(52)53)61-45(70)37(21-29-11-3-2-4-12-29)62-42(67)33(50)23-31-25-54-27-58-31/h2-6,11-14,24-25,27-28,33,35-39,56H,7-10,15-23,26,49-50H2,1H3,(H2,51,66)(H,54,58)(H,57,68)(H,59,71)(H,60,65)(H,61,70)(H,62,67)(H,63,69)(H4,52,53,55).

What are the key properties of 1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?

Where does this data come from?

All data for 1-[6-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 21149093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).