benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate

About benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate

benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate (PubChem CID 162453144) has the molecular formula C63H107N7O31 and a molecular weight of 1458.57 g/mol. Its IUPAC name is benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate.

Molecular Properties

Compound Name	benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate
PubChem CID	162453144
Molecular Formula	C63H107N7O31
Molecular Weight	1458.57 g/mol
Exact Mass	1457.70
IUPAC Name	benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate
SMILES	O=C(CN(CC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCCCCCNC(=O)OCc1ccccc1
InChI	InChI=1S/C63H107N7O31/c71-32-38-47(80)51(84)55(88)59(98-38)93-25-21-69(22-26-94-60-56(89)52(85)48(81)39(33-72)99-60)45(78)15-7-2-9-17-64-42(75)29-68(31-44(77)66-19-11-4-12-20-67-63(92)97-36-37-13-5-1-6-14-37)30-43(76)65-18-10-3-8-16-46(79)70(23-27-95-61-57(90)53(86)49(82)40(34-73)100-61)24-28-96-62-58(91)54(87)50(83)41(35-74)101-62/h1,5-6,13-14,38-41,47-62,71-74,80-91H,2-4,7-12,15-36H2,(H,64,75)(H,65,76)(H,66,77)(H,67,92)/t38-,39-,40-,41-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+/m1/s1
InChIKey	SORXXOOEZFRNJW-XNFLZVNVSA-N
XLogP	-9.22
TPSA	567.01 Å²
H-Bond Donors	20
H-Bond Acceptors	32
Rotatable Bonds	46
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.57
LogP ≤ 5	-9.22
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate?

The IUPAC name of benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate (CID 162453144) is benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate.

What is the SMILES notation for benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate?

The canonical SMILES for benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate is O=C(CN(CC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCCCCCNC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate?

The InChIKey is SORXXOOEZFRNJW-XNFLZVNVSA-N. The full InChI is InChI=1S/C63H107N7O31/c71-32-38-47(80)51(84)55(88)59(98-38)93-25-21-69(22-26-94-60-56(89)52(85)48(81)39(33-72)99-60)45(78)15-7-2-9-17-64-42(75)29-68(31-44(77)66-19-11-4-12-20-67-63(92)97-36-37-13-5-1-6-14-37)30-43(76)65-18-10-3-8-16-46(79)70(23-27-95-61-57(90)53(86)49(82)40(34-73)100-61)24-28-96-62-58(91)54(87)50(83)41(35-74)101-62/h1,5-6,13-14,38-41,47-62,71-74,80-91H,2-4,7-12,15-36H2,(H,64,75)(H,65,76)(H,66,77)(H,67,92)/t38-,39-,40-,41-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+/m1/s1.

What are the key properties of benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate?

benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate has a molecular weight of 1458.57 g/mol, XLogP of -9.22, 46 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate is sourced from PubChem (CID 162453144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).