N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide

C44H73N5O10 — CID 25176861

IUPACN-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)CNc2ccnc3ccccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C44H73N5O10/c1-12-35-44(8,55)39(52)30(6)49(11)25-26(2)23-43(7,54)40(28(4)37(51)29(5)41(53)58-35)59-42-38(34(48(9)10)22-27(3)57-42)56-21-15-19-46-36(50)24-47-33-18-20-45-32-17-14-13-16-31(32)33/h13-14,16-18,20,26-30,34-35,37-40,42,51-52,54-55H,12,15,19,21-25H2,1-11H3,(H,45,47)(H,46,50)/t26-,27-,28+,29-,30-,34+,35-,37+,38-,39-,40-,42+,43-,44-/m1/s1
InChIKeyJNCOMFUHJWIUFF-RHSNAQLASA-N
MW832.09 g/mol
LogP3.17
Rot. Bonds12

About N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide

N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide (PubChem CID 25176861) has the molecular formula C44H73N5O10 and a molecular weight of 832.09 g/mol. Its IUPAC name is N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide.

Molecular Properties

Compound NameN-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide
PubChem CID25176861
Molecular FormulaC44H73N5O10
Molecular Weight832.09 g/mol
Exact Mass831.54
IUPAC NameN-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)CNc2ccnc3ccccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C44H73N5O10/c1-12-35-44(8,55)39(52)30(6)49(11)25-26(2)23-43(7,54)40(28(4)37(51)29(5)41(53)58-35)59-42-38(34(48(9)10)22-27(3)57-42)56-21-15-19-46-36(50)24-47-33-18-20-45-32-17-14-13-16-31(32)33/h13-14,16-18,20,26-30,34-35,37-40,42,51-52,54-55H,12,15,19,21-25H2,1-11H3,(H,45,47)(H,46,50)/t26-,27-,28+,29-,30-,34+,35-,37+,38-,39-,40-,42+,43-,44-/m1/s1
InChIKeyJNCOMFUHJWIUFF-RHSNAQLASA-N
XLogP3.17
TPSA195.41 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.09
LogP ≤ 53.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide?
The IUPAC name of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide (CID 25176861) is N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide.
What is the SMILES notation for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide?
The canonical SMILES for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)CNc2ccnc3ccccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide?
The InChIKey is JNCOMFUHJWIUFF-RHSNAQLASA-N. The full InChI is InChI=1S/C44H73N5O10/c1-12-35-44(8,55)39(52)30(6)49(11)25-26(2)23-43(7,54)40(28(4)37(51)29(5)41(53)58-35)59-42-38(34(48(9)10)22-27(3)57-42)56-21-15-19-46-36(50)24-47-33-18-20-45-32-17-14-13-16-31(32)33/h13-14,16-18,20,26-30,34-35,37-40,42,51-52,54-55H,12,15,19,21-25H2,1-11H3,(H,45,47)(H,46,50)/t26-,27-,28+,29-,30-,34+,35-,37+,38-,39-,40-,42+,43-,44-/m1/s1.
What are the key properties of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide?
N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide has a molecular weight of 832.09 g/mol, XLogP of 3.17, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(quinolin-4-ylamino)acetamide is sourced from PubChem (CID 25176861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).