N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide

C42H90N16O12 — CID 118288451

IUPACN-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide
SMILESNCC(O)CNC(=O)CCN(CCC(=O)NCC(O)CN)CCN(CCN(CCC(=O)NCC(O)CN)CCC(=O)NCC(O)CN)CCN(CCC(=O)NCC(O)CN)CCC(=O)NCC(O)CN
InChIInChI=1S/C42H90N16O12/c43-19-31(59)25-49-37(65)1-7-55(8-2-38(66)50-26-32(60)20-44)13-16-58(17-14-56(9-3-39(67)51-27-33(61)21-45)10-4-40(68)52-28-34(62)22-46)18-15-57(11-5-41(69)53-29-35(63)23-47)12-6-42(70)54-30-36(64)24-48/h31-36,59-64H,1-30,43-48H2,(H,49,65)(H,50,66)(H,51,67)(H,52,68)(H,53,69)(H,54,70)
InChIKeyZFUJGBHITHPEHR-UHFFFAOYSA-N
MW1011.28 g/mol
LogP-10.85
Rot. Bonds45

About N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide

N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide (PubChem CID 118288451) has the molecular formula C42H90N16O12 and a molecular weight of 1011.28 g/mol. Its IUPAC name is N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide.

Molecular Properties

Compound NameN-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide
PubChem CID118288451
Molecular FormulaC42H90N16O12
Molecular Weight1011.28 g/mol
Exact Mass1010.69
IUPAC NameN-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide
SMILESNCC(O)CNC(=O)CCN(CCC(=O)NCC(O)CN)CCN(CCN(CCC(=O)NCC(O)CN)CCC(=O)NCC(O)CN)CCN(CCC(=O)NCC(O)CN)CCC(=O)NCC(O)CN
InChIInChI=1S/C42H90N16O12/c43-19-31(59)25-49-37(65)1-7-55(8-2-38(66)50-26-32(60)20-44)13-16-58(17-14-56(9-3-39(67)51-27-33(61)21-45)10-4-40(68)52-28-34(62)22-46)18-15-57(11-5-41(69)53-29-35(63)23-47)12-6-42(70)54-30-36(64)24-48/h31-36,59-64H,1-30,43-48H2,(H,49,65)(H,50,66)(H,51,67)(H,52,68)(H,53,69)(H,54,70)
InChIKeyZFUJGBHITHPEHR-UHFFFAOYSA-N
XLogP-10.85
TPSA465.06 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.28
LogP ≤ 5-10.85
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Analyze N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide?
The IUPAC name of N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide (CID 118288451) is N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide.
What is the SMILES notation for N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide?
The canonical SMILES for N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide is NCC(O)CNC(=O)CCN(CCC(=O)NCC(O)CN)CCN(CCN(CCC(=O)NCC(O)CN)CCC(=O)NCC(O)CN)CCN(CCC(=O)NCC(O)CN)CCC(=O)NCC(O)CN.
What is the InChIKey of N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide?
The InChIKey is ZFUJGBHITHPEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H90N16O12/c43-19-31(59)25-49-37(65)1-7-55(8-2-38(66)50-26-32(60)20-44)13-16-58(17-14-56(9-3-39(67)51-27-33(61)21-45)10-4-40(68)52-28-34(62)22-46)18-15-57(11-5-41(69)53-29-35(63)23-47)12-6-42(70)54-30-36(64)24-48/h31-36,59-64H,1-30,43-48H2,(H,49,65)(H,50,66)(H,51,67)(H,52,68)(H,53,69)(H,54,70).
What are the key properties of N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide?
N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide has a molecular weight of 1011.28 g/mol, XLogP of -10.85, 45 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-hydroxypropyl)-3-[[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]-[2-[bis[2-[bis[3-[(3-amino-2-hydroxypropyl)amino]-3-oxopropyl]amino]ethyl]amino]ethyl]amino]propanamide is sourced from PubChem (CID 118288451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).