(2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid

C18H29N9O10 — CID 91264901

IUPAC(2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid
SMILESNC(N)=NC(CCC(=O)OC(=O)CC[C@H](N=C(N)N)C(=O)O)C(=O)OC(=O)CC[C@H](N=C(N)N)C(=O)O
InChIInChI=1S/C18H29N9O10/c19-16(20)25-7(13(31)32)1-4-10(28)36-11(29)6-3-9(27-18(23)24)15(35)37-12(30)5-2-8(14(33)34)26-17(21)22/h7-9H,1-6H2,(H,31,32)(H,33,34)(H4,19,20,25)(H4,21,22,26)(H4,23,24,27)/t7-,8-,9?/m0/s1
InChIKeyQLPUWZFPPXULKI-JVIMKECRSA-N
MW531.48 g/mol
LogP-4.44
Rot. Bonds15

About (2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid

(2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid (PubChem CID 91264901) has the molecular formula C18H29N9O10 and a molecular weight of 531.48 g/mol. Its IUPAC name is (2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid
PubChem CID91264901
Molecular FormulaC18H29N9O10
Molecular Weight531.48 g/mol
Exact Mass531.20
IUPAC Name(2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid
SMILESNC(N)=NC(CCC(=O)OC(=O)CC[C@H](N=C(N)N)C(=O)O)C(=O)OC(=O)CC[C@H](N=C(N)N)C(=O)O
InChIInChI=1S/C18H29N9O10/c19-16(20)25-7(13(31)32)1-4-10(28)36-11(29)6-3-9(27-18(23)24)15(35)37-12(30)5-2-8(14(33)34)26-17(21)22/h7-9H,1-6H2,(H,31,32)(H,33,34)(H4,19,20,25)(H4,21,22,26)(H4,23,24,27)/t7-,8-,9?/m0/s1
InChIKeyQLPUWZFPPXULKI-JVIMKECRSA-N
XLogP-4.44
TPSA354.54 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 5-4.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid (CID 91264901) is (2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid is NC(N)=NC(CCC(=O)OC(=O)CC[C@H](N=C(N)N)C(=O)O)C(=O)OC(=O)CC[C@H](N=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid?
The InChIKey is QLPUWZFPPXULKI-JVIMKECRSA-N. The full InChI is InChI=1S/C18H29N9O10/c19-16(20)25-7(13(31)32)1-4-10(28)36-11(29)6-3-9(27-18(23)24)15(35)37-12(30)5-2-8(14(33)34)26-17(21)22/h7-9H,1-6H2,(H,31,32)(H,33,34)(H4,19,20,25)(H4,21,22,26)(H4,23,24,27)/t7-,8-,9?/m0/s1.
What are the key properties of (2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid?
(2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid has a molecular weight of 531.48 g/mol, XLogP of -4.44, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid is sourced from PubChem (CID 91264901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).