N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide

C30H42N6O7 — CID 163194735

IUPACN-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCCC(CO)NC(=O)C1CCCN1C(=O)[C@H](CCc1ccc(O)cc1)NC(=O)[C@H](O)Cc1ccc(O)cc1
InChIInChI=1S/C30H42N6O7/c31-30(32)33-15-1-3-21(18-37)34-27(41)25-4-2-16-36(25)29(43)24(14-9-19-5-10-22(38)11-6-19)35-28(42)26(40)17-20-7-12-23(39)13-8-20/h5-8,10-13,21,24-26,37-40H,1-4,9,14-18H2,(H,34,41)(H,35,42)(H4,31,32,33)/t21?,24-,25?,26+/m0/s1
InChIKeyKRNLOYZRJLTDBI-HGHORJGHSA-N
MW598.70 g/mol
LogP-0.36
Rot. Bonds15

About N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide

N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 163194735) has the molecular formula C30H42N6O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID163194735
Molecular FormulaC30H42N6O7
Molecular Weight598.70 g/mol
Exact Mass598.31
IUPAC NameN-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCCC(CO)NC(=O)C1CCCN1C(=O)[C@H](CCc1ccc(O)cc1)NC(=O)[C@H](O)Cc1ccc(O)cc1
InChIInChI=1S/C30H42N6O7/c31-30(32)33-15-1-3-21(18-37)34-27(41)25-4-2-16-36(25)29(43)24(14-9-19-5-10-22(38)11-6-19)35-28(42)26(40)17-20-7-12-23(39)13-8-20/h5-8,10-13,21,24-26,37-40H,1-4,9,14-18H2,(H,34,41)(H,35,42)(H4,31,32,33)/t21?,24-,25?,26+/m0/s1
InChIKeyKRNLOYZRJLTDBI-HGHORJGHSA-N
XLogP-0.36
TPSA223.83 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 5-0.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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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Related Compounds

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide
CID 162816481
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 19952282
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18255182
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 22651319
1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 19950840
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 19952038
2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 23375059
1-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18491868
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19950291
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18246171
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 71541932
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18246434

Frequently Asked Questions

What is the IUPAC name of N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide (CID 163194735) is N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide is NC(N)=NCCCC(CO)NC(=O)C1CCCN1C(=O)[C@H](CCc1ccc(O)cc1)NC(=O)[C@H](O)Cc1ccc(O)cc1.
What is the InChIKey of N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is KRNLOYZRJLTDBI-HGHORJGHSA-N. The full InChI is InChI=1S/C30H42N6O7/c31-30(32)33-15-1-3-21(18-37)34-27(41)25-4-2-16-36(25)29(43)24(14-9-19-5-10-22(38)11-6-19)35-28(42)26(40)17-20-7-12-23(39)13-8-20/h5-8,10-13,21,24-26,37-40H,1-4,9,14-18H2,(H,34,41)(H,35,42)(H4,31,32,33)/t21?,24-,25?,26+/m0/s1.
What are the key properties of N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide?
N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 598.70 g/mol, XLogP of -0.36, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163194735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).