(3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C17H31N5O5 — CID 5275966

IUPAC(3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCN(C(C)CC)[C@H](O)C1OC(C(=O)O)=C[C@@H](N=C(N)N)[C@@H]1NC(C)=O
InChIInChI=1S/C17H31N5O5/c1-5-7-22(9(3)6-2)15(24)14-13(20-10(4)23)11(21-17(18)19)8-12(27-14)16(25)26/h8-9,11,13-15,24H,5-7H2,1-4H3,(H,20,23)(H,25,26)(H4,18,19,21)/t9?,11-,13+,14?,15-/m1/s1
InChIKeySEEFZLPDSKYLMS-VGBHATHXSA-N
MW385.47 g/mol
LogP-0.67
Rot. Bonds9

About (3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 5275966) has the molecular formula C17H31N5O5 and a molecular weight of 385.47 g/mol. Its IUPAC name is (3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID5275966
Molecular FormulaC17H31N5O5
Molecular Weight385.47 g/mol
Exact Mass385.23
IUPAC Name(3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCN(C(C)CC)[C@H](O)C1OC(C(=O)O)=C[C@@H](N=C(N)N)[C@@H]1NC(C)=O
InChIInChI=1S/C17H31N5O5/c1-5-7-22(9(3)6-2)15(24)14-13(20-10(4)23)11(21-17(18)19)8-12(27-14)16(25)26/h8-9,11,13-15,24H,5-7H2,1-4H3,(H,20,23)(H,25,26)(H4,18,19,21)/t9?,11-,13+,14?,15-/m1/s1
InChIKeySEEFZLPDSKYLMS-VGBHATHXSA-N
XLogP-0.67
TPSA163.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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(2R,3R,4S)-4-carbamimidamido-2-(diethylcarbamoyl)-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505941
(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-(methyl(propyl)carbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
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(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505934
(2R,3R,4S)-4-carbamimidamido-2-(dimethylcarbamoyl)-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505937
(2R,3R,4S)-4-carbamimidamido-2-(dipropylcarbamoyl)-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505944
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CID 505948
(2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
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(2R,3R,4S)-3-acetamido-4-guanidino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 506017
(3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 44350758
(4S,5R,6R)-5-Acetylamino-6-dipropylcarbamoyl-4-methylamino-5,6-dihydro-4H-pyran-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 5275966) is (3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCN(C(C)CC)[C@H](O)C1OC(C(=O)O)=C[C@@H](N=C(N)N)[C@@H]1NC(C)=O.
What is the InChIKey of (3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is SEEFZLPDSKYLMS-VGBHATHXSA-N. The full InChI is InChI=1S/C17H31N5O5/c1-5-7-22(9(3)6-2)15(24)14-13(20-10(4)23)11(21-17(18)19)8-12(27-14)16(25)26/h8-9,11,13-15,24H,5-7H2,1-4H3,(H,20,23)(H,25,26)(H4,18,19,21)/t9?,11-,13+,14?,15-/m1/s1.
What are the key properties of (3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 385.47 g/mol, XLogP of -0.67, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 5275966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).