N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide

C28H42N8O6 — CID 44547436

IUPACN-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESNC[C@H]1O[C@@H](O[C@@H]2[C@@H](NCCCCNC(=O)c3cc4c(cn3)[nH]c3ccccc34)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H42N8O6/c29-11-20-24(38)25(39)21(32)28(41-20)42-26-16(31)10-15(30)23(37)22(26)33-7-3-4-8-34-27(40)18-9-14-13-5-1-2-6-17(13)36-19(14)12-35-18/h1-2,5-6,9,12,15-16,20-26,28,33,36-39H,3-4,7-8,10-11,29-32H2,(H,34,40)/t15-,16+,20-,21-,22+,23+,24-,25-,26+,28+/m1/s1
InChIKeyOIVOBVDXVJWGPI-CJFXDZCBSA-N
MW586.69 g/mol
LogP-2.28
Rot. Bonds10

About N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide

N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 44547436) has the molecular formula C28H42N8O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID44547436
Molecular FormulaC28H42N8O6
Molecular Weight586.69 g/mol
Exact Mass586.32
IUPAC NameN-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESNC[C@H]1O[C@@H](O[C@@H]2[C@@H](NCCCCNC(=O)c3cc4c(cn3)[nH]c3ccccc34)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H42N8O6/c29-11-20-24(38)25(39)21(32)28(41-20)42-26-16(31)10-15(30)23(37)22(26)33-7-3-4-8-34-27(40)18-9-14-13-5-1-2-6-17(13)36-19(14)12-35-18/h1-2,5-6,9,12,15-16,20-26,28,33,36-39H,3-4,7-8,10-11,29-32H2,(H,34,40)/t15-,16+,20-,21-,22+,23+,24-,25-,26+,28+/m1/s1
InChIKeyOIVOBVDXVJWGPI-CJFXDZCBSA-N
XLogP-2.28
TPSA253.04 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 5-2.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 44547436) is N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide is NC[C@H]1O[C@@H](O[C@@H]2[C@@H](NCCCCNC(=O)c3cc4c(cn3)[nH]c3ccccc34)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is OIVOBVDXVJWGPI-CJFXDZCBSA-N. The full InChI is InChI=1S/C28H42N8O6/c29-11-20-24(38)25(39)21(32)28(41-20)42-26-16(31)10-15(30)23(37)22(26)33-7-3-4-8-34-27(40)18-9-14-13-5-1-2-6-17(13)36-19(14)12-35-18/h1-2,5-6,9,12,15-16,20-26,28,33,36-39H,3-4,7-8,10-11,29-32H2,(H,34,40)/t15-,16+,20-,21-,22+,23+,24-,25-,26+,28+/m1/s1.
What are the key properties of N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 586.69 g/mol, XLogP of -2.28, 10 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 44547436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).