4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C48H78N20O14 — CID 85138214

IUPAC4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESNCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(N)=O
InChIInChI=1S/C48H78N20O14/c49-21-36(71)66-17-3-8-32(66)43(79)63-29(7-2-16-58-48(54)55)45(81)68-19-5-10-34(68)46(82)67-18-4-9-33(67)44(80)62-28(12-14-37(72)73)40(76)60-26(6-1-15-57-47(52)53)39(75)64-30(20-25-22-56-24-59-25)42(78)61-27(11-13-35(50)70)41(77)65-31(23-69)38(51)74/h22,24,26-34,69H,1-21,23,49H2,(H2,50,70)(H2,51,74)(H,56,59)(H,60,76)(H,61,78)(H,62,80)(H,63,79)(H,64,75)(H,65,77)(H,72,73)(H4,52,53,57)(H4,54,55,58)
InChIKeyPQLNWCQBOLBZSM-UHFFFAOYSA-N
MW1159.28 g/mol
LogP-8.49
Rot. Bonds33

About 4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 85138214) has the molecular formula C48H78N20O14 and a molecular weight of 1159.28 g/mol. Its IUPAC name is 4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID85138214
Molecular FormulaC48H78N20O14
Molecular Weight1159.28 g/mol
Exact Mass1158.60
IUPAC Name4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESNCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(N)=O
InChIInChI=1S/C48H78N20O14/c49-21-36(71)66-17-3-8-32(66)43(79)63-29(7-2-16-58-48(54)55)45(81)68-19-5-10-34(68)46(82)67-18-4-9-33(67)44(80)62-28(12-14-37(72)73)40(76)60-26(6-1-15-57-47(52)53)39(75)64-30(20-25-22-56-24-59-25)42(78)61-27(11-13-35(50)70)41(77)65-31(23-69)38(51)74/h22,24,26-34,69H,1-21,23,49H2,(H2,50,70)(H2,51,74)(H,56,59)(H,60,76)(H,61,78)(H,62,80)(H,63,79)(H,64,75)(H,65,77)(H,72,73)(H4,52,53,57)(H4,54,55,58)
InChIKeyPQLNWCQBOLBZSM-UHFFFAOYSA-N
XLogP-8.49
TPSA562.74 Ų
H-Bond Donors16
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.28
LogP ≤ 5-8.49
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1017

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'}

Analyze 4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 10437816
(4S)-5-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 57343688
2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18482382
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 10312701
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 172638599
2-[[5-amino-2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18498335
5-(diaminomethylideneamino)-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 18480238
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18498239
(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 175951992
5-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18490405
1-[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18495060
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18493143

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 85138214) is 4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is NCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(N)=O.
What is the InChIKey of 4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is PQLNWCQBOLBZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78N20O14/c49-21-36(71)66-17-3-8-32(66)43(79)63-29(7-2-16-58-48(54)55)45(81)68-19-5-10-34(68)46(82)67-18-4-9-33(67)44(80)62-28(12-14-37(72)73)40(76)60-26(6-1-15-57-47(52)53)39(75)64-30(20-25-22-56-24-59-25)42(78)61-27(11-13-35(50)70)41(77)65-31(23-69)38(51)74/h22,24,26-34,69H,1-21,23,49H2,(H2,50,70)(H2,51,74)(H,56,59)(H,60,76)(H,61,78)(H,62,80)(H,63,79)(H,64,75)(H,65,77)(H,72,73)(H4,52,53,57)(H4,54,55,58).
What are the key properties of 4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1159.28 g/mol, XLogP of -8.49, 33 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 85138214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).