N-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide

C26H46N8O9 — CID 173477307

IUPACN-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
SMILESCCNCC1=CC[C@@H](N)[C@@H](OC2[C@@H](N)C[C@@H](NC(=O)C3(O)CC3N=C(N)N)[C@H](O[C@H]3OC/C(=C/O)[C@H](NC)[C@H]3O)[C@H]2O)O1
InChIInChI=1S/C26H46N8O9/c1-3-32-8-12-4-5-13(27)22(41-12)42-20-14(28)6-15(33-24(38)26(39)7-16(26)34-25(29)30)21(19(20)37)43-23-18(36)17(31-2)11(9-35)10-40-23/h4,9,13-23,31-32,35-37,39H,3,5-8,10,27-28H2,1-2H3,(H,33,38)(H4,29,30,34)/b11-9-/t13-,14+,15-,16?,17+,18-,19+,20?,21+,22-,23-,26?/m1/s1
InChIKeyIVNKQRUCUYPROB-FDUPNEJSSA-N
MW614.70 g/mol
LogP-4.58
Rot. Bonds11

About N-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide

N-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (PubChem CID 173477307) has the molecular formula C26H46N8O9 and a molecular weight of 614.70 g/mol. Its IUPAC name is N-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
PubChem CID173477307
Molecular FormulaC26H46N8O9
Molecular Weight614.70 g/mol
Exact Mass614.34
IUPAC NameN-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
SMILESCCNCC1=CC[C@@H](N)[C@@H](OC2[C@@H](N)C[C@@H](NC(=O)C3(O)CC3N=C(N)N)[C@H](O[C@H]3OC/C(=C/O)[C@H](NC)[C@H]3O)[C@H]2O)O1
InChIInChI=1S/C26H46N8O9/c1-3-32-8-12-4-5-13(27)22(41-12)42-20-14(28)6-15(33-24(38)26(39)7-16(26)34-25(29)30)21(19(20)37)43-23-18(36)17(31-2)11(9-35)10-40-23/h4,9,13-23,31-32,35-37,39H,3,5-8,10,27-28H2,1-2H3,(H,33,38)(H4,29,30,34)/b11-9-/t13-,14+,15-,16?,17+,18-,19+,20?,21+,22-,23-,26?/m1/s1
InChIKeyIVNKQRUCUYPROB-FDUPNEJSSA-N
XLogP-4.58
TPSA287.44 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 5-4.58
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 N-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?
The IUPAC name of N-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (CID 173477307) is N-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?
The canonical SMILES for N-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is CCNCC1=CC[C@@H](N)[C@@H](OC2[C@@H](N)C[C@@H](NC(=O)C3(O)CC3N=C(N)N)[C@H](O[C@H]3OC/C(=C/O)[C@H](NC)[C@H]3O)[C@H]2O)O1.
What is the InChIKey of N-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?
The InChIKey is IVNKQRUCUYPROB-FDUPNEJSSA-N. The full InChI is InChI=1S/C26H46N8O9/c1-3-32-8-12-4-5-13(27)22(41-12)42-20-14(28)6-15(33-24(38)26(39)7-16(26)34-25(29)30)21(19(20)37)43-23-18(36)17(31-2)11(9-35)10-40-23/h4,9,13-23,31-32,35-37,39H,3,5-8,10,27-28H2,1-2H3,(H,33,38)(H4,29,30,34)/b11-9-/t13-,14+,15-,16?,17+,18-,19+,20?,21+,22-,23-,26?/m1/s1.
What are the key properties of N-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?
N-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide has a molecular weight of 614.70 g/mol, XLogP of -4.58, 11 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5E)-3-hydroxy-5-(hydroxymethylidene)-4-(methylamino)oxan-2-yl]oxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 173477307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).