(2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide

C16H34N8O6 — CID 10765272

IUPAC(2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide
SMILESNC[C@H]1O[C@H](OCCNCC(N)=O)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H34N8O6/c17-6-9-12(26)13(27)11(15(30-9)29-5-4-22-7-10(19)25)24-14(28)8(18)2-1-3-23-16(20)21/h8-9,11-13,15,22,26-27H,1-7,17-18H2,(H2,19,25)(H,24,28)(H4,20,21,23)/t8-,9+,11+,12+,13+,15-/m0/s1
InChIKeyLECYXRWMEZURRC-BTIXGSHYSA-N
MW434.50 g/mol
LogP-5.65
Rot. Bonds13

About (2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 10765272) has the molecular formula C16H34N8O6 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID10765272
Molecular FormulaC16H34N8O6
Molecular Weight434.50 g/mol
Exact Mass434.26
IUPAC Name(2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide
SMILESNC[C@H]1O[C@H](OCCNCC(N)=O)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H34N8O6/c17-6-9-12(26)13(27)11(15(30-9)29-5-4-22-7-10(19)25)24-14(28)8(18)2-1-3-23-16(20)21/h8-9,11-13,15,22,26-27H,1-7,17-18H2,(H2,19,25)(H,24,28)(H4,20,21,23)/t8-,9+,11+,12+,13+,15-/m0/s1
InChIKeyLECYXRWMEZURRC-BTIXGSHYSA-N
XLogP-5.65
TPSA259.58 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 5-5.65
H-Bond Donors ≤ 59
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-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide
CID 11733767
(2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide
CID 10918921
(2S)-2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide
CID 3006652
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 171784599
(2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide
CID 71678475
(2S)-2-amino-5-(diaminomethylideneamino)-N-(1-propan-2-ylpiperidin-4-yl)pentanamide
CID 138741981
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid
CID 163884137
(2R)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanamide
CID 20610969
2-amino-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanamide
CID 18755169
(2S)-2-amino-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoic acid
CID 87289489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide (CID 10765272) is (2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide is NC[C@H]1O[C@H](OCCNCC(N)=O)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is LECYXRWMEZURRC-BTIXGSHYSA-N. The full InChI is InChI=1S/C16H34N8O6/c17-6-9-12(26)13(27)11(15(30-9)29-5-4-22-7-10(19)25)24-14(28)8(18)2-1-3-23-16(20)21/h8-9,11-13,15,22,26-27H,1-7,17-18H2,(H2,19,25)(H,24,28)(H4,20,21,23)/t8-,9+,11+,12+,13+,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 434.50 g/mol, XLogP of -5.65, 13 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 10765272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).