benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

C38H38N4O6 — CID 15110210

IUPACbenzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)[C@H](O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H38N4O6/c43-35(33(19-27-21-39-31-17-9-7-15-29(27)31)41-37(45)47-23-25-11-3-1-4-12-25)36(44)34(20-28-22-40-32-18-10-8-16-30(28)32)42-38(46)48-24-26-13-5-2-6-14-26/h1-18,21-22,33-36,39-40,43-44H,19-20,23-24H2,(H,41,45)(H,42,46)/t33-,34-,35+,36+/m0/s1
InChIKeyPEFHEMBSLIFFRC-CLLHQPRTSA-N
MW646.74 g/mol
LogP5.75
Rot. Bonds13

About benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (PubChem CID 15110210) has the molecular formula C38H38N4O6 and a molecular weight of 646.74 g/mol. Its IUPAC name is benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
PubChem CID15110210
Molecular FormulaC38H38N4O6
Molecular Weight646.74 g/mol
Exact Mass646.28
IUPAC Namebenzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)[C@H](O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H38N4O6/c43-35(33(19-27-21-39-31-17-9-7-15-29(27)31)41-37(45)47-23-25-11-3-1-4-12-25)36(44)34(20-28-22-40-32-18-10-8-16-30(28)32)42-38(46)48-24-26-13-5-2-6-14-26/h1-18,21-22,33-36,39-40,43-44H,19-20,23-24H2,(H,41,45)(H,42,46)/t33-,34-,35+,36+/m0/s1
InChIKeyPEFHEMBSLIFFRC-CLLHQPRTSA-N
XLogP5.75
TPSA148.70 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 55.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (CID 15110210) is benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is O=C(N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)[C@H](O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The InChIKey is PEFHEMBSLIFFRC-CLLHQPRTSA-N. The full InChI is InChI=1S/C38H38N4O6/c43-35(33(19-27-21-39-31-17-9-7-15-29(27)31)41-37(45)47-23-25-11-3-1-4-12-25)36(44)34(20-28-22-40-32-18-10-8-16-30(28)32)42-38(46)48-24-26-13-5-2-6-14-26/h1-18,21-22,33-36,39-40,43-44H,19-20,23-24H2,(H,41,45)(H,42,46)/t33-,34-,35+,36+/m0/s1.
What are the key properties of benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate has a molecular weight of 646.74 g/mol, XLogP of 5.75, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(1H-indol-3-yl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 15110210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).