(2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide

C32H64N20O6 — CID 91039976

IUPAC(2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILES[2H]N(C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(C)=O)[C@@H](C=O)CCCN=C(N)N
InChIInChI=1S/C32H64N20O6/c1-18(54)48-20(8-3-13-44-29(35)36)25(56)51-22(10-5-15-46-31(39)40)27(58)52-23(11-6-16-47-32(41)42)26(57)50-21(9-4-14-45-30(37)38)24(55)49-19(17-53)7-2-12-43-28(33)34/h17,19-23H,2-16H2,1H3,(H,48,54)(H,49,55)(H,50,57)(H,51,56)(H,52,58)(H4,33,34,43)(H4,35,36,44)(H4,37,38,45)(H4,39,40,46)(H4,41,42,47)/t19-,20-,21-,22-,23-/m1/s1/i/hD
InChIKeyCXWHNSZTSKGSBT-BUSNUBEOSA-N
MW826.00 g/mol
LogP-7.10
Rot. Bonds30

About (2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 91039976) has the molecular formula C32H64N20O6 and a molecular weight of 826.00 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID91039976
Molecular FormulaC32H64N20O6
Molecular Weight826.00 g/mol
Exact Mass825.54
IUPAC Name(2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILES[2H]N(C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(C)=O)[C@@H](C=O)CCCN=C(N)N
InChIInChI=1S/C32H64N20O6/c1-18(54)48-20(8-3-13-44-29(35)36)25(56)51-22(10-5-15-46-31(39)40)27(58)52-23(11-6-16-47-32(41)42)26(57)50-21(9-4-14-45-30(37)38)24(55)49-19(17-53)7-2-12-43-28(33)34/h17,19-23H,2-16H2,1H3,(H,48,54)(H,49,55)(H,50,57)(H,51,56)(H,52,58)(H4,33,34,43)(H4,35,36,44)(H4,37,38,45)(H4,39,40,46)(H4,41,42,47)/t19-,20-,21-,22-,23-/m1/s1/i/hD
InChIKeyCXWHNSZTSKGSBT-BUSNUBEOSA-N
XLogP-7.10
TPSA484.57 Ų
H-Bond Donors15
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.00
LogP ≤ 5-7.10
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide with MolForge

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Related Compounds

(2R)-2-acetamido-5-(diaminomethylideneamino)-N-[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 173209218
(2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 123977386
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 155357209
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 173062657
2-amino-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 88888692
(2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
CID 59958587
(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 166930416
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanediamide
CID 173162221
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(diaminomethylideneamino)-N-(2-oxopropyl)hexanamide
CID 154935462
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylprop-2-enamide
CID 173435673
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide
CID 53329971
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 175797181

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 91039976) is (2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide is [2H]N(C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(C)=O)[C@@H](C=O)CCCN=C(N)N.
What is the InChIKey of (2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is CXWHNSZTSKGSBT-BUSNUBEOSA-N. The full InChI is InChI=1S/C32H64N20O6/c1-18(54)48-20(8-3-13-44-29(35)36)25(56)51-22(10-5-15-46-31(39)40)27(58)52-23(11-6-16-47-32(41)42)26(57)50-21(9-4-14-45-30(37)38)24(55)49-19(17-53)7-2-12-43-28(33)34/h17,19-23H,2-16H2,1H3,(H,48,54)(H,49,55)(H,50,57)(H,51,56)(H,52,58)(H4,33,34,43)(H4,35,36,44)(H4,37,38,45)(H4,39,40,46)(H4,41,42,47)/t19-,20-,21-,22-,23-/m1/s1/i/hD.
What are the key properties of (2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 826.00 g/mol, XLogP of -7.10, 30 rotatable bonds, 15 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 91039976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).