(2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C20H35N7O11 — CID 98616664

IUPAC(2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@@H](NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O
InChIInChI=1S/C20H35N7O11/c21-20(22)23-3-1-2-13(19(37)38)24-14(28)8-26(10-16(31)32)6-4-25(9-15(29)30)5-7-27(11-17(33)34)12-18(35)36/h13H,1-12H2,(H,24,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H4,21,22,23)/t13-/m1/s1
InChIKeyDFHWVYAOUDFXTD-CYBMUJFWSA-N
MW549.54 g/mol
LogP-4.15
Rot. Bonds22

About (2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 98616664) has the molecular formula C20H35N7O11 and a molecular weight of 549.54 g/mol. Its IUPAC name is (2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID98616664
Molecular FormulaC20H35N7O11
Molecular Weight549.54 g/mol
Exact Mass549.24
IUPAC Name(2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@@H](NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O
InChIInChI=1S/C20H35N7O11/c21-20(22)23-3-1-2-13(19(37)38)24-14(28)8-26(10-16(31)32)6-4-25(9-15(29)30)5-7-27(11-17(33)34)12-18(35)36/h13H,1-12H2,(H,24,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H4,21,22,23)/t13-/m1/s1
InChIKeyDFHWVYAOUDFXTD-CYBMUJFWSA-N
XLogP-4.15
TPSA289.72 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.54
LogP ≤ 5-4.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
CID 10407104
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
(2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 88987231
2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18220907
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87601038
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10009347
N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide
CID 123295166
5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
CID 123566302
(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175721919
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18485166
2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18219496
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 98616664) is (2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@@H](NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is DFHWVYAOUDFXTD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H35N7O11/c21-20(22)23-3-1-2-13(19(37)38)24-14(28)8-26(10-16(31)32)6-4-25(9-15(29)30)5-7-27(11-17(33)34)12-18(35)36/h13H,1-12H2,(H,24,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H4,21,22,23)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 549.54 g/mol, XLogP of -4.15, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 98616664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).