N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide

C51H61N5O6 — CID 5289412

IUPACN-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
SMILESCC(C)C[C@@H]1NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(Cc2cccc3ccccc23)Cc2cccc3ccccc23)CCC(=O)NCc2cccc(c2)CNC1=O
InChIInChI=1S/C51H61N5O6/c1-32(2)24-44-46(57)29-48(59)54-45(25-33(3)4)50(61)53-31-35-13-9-12-34(26-35)30-52-47(58)23-22-43(51(62)56-44)55-49(60)40(27-38-18-10-16-36-14-5-7-20-41(36)38)28-39-19-11-17-37-15-6-8-21-42(37)39/h5-21,26,32-33,40,43-46,57H,22-25,27-31H2,1-4H3,(H,52,58)(H,53,61)(H,54,59)(H,55,60)(H,56,62)/t43-,44-,45-,46-/m0/s1
InChIKeyKFCMUWOMPCWWCH-AXYJRABVSA-N
MW840.08 g/mol
LogP6.42
Rot. Bonds10

About N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide

N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide (PubChem CID 5289412) has the molecular formula C51H61N5O6 and a molecular weight of 840.08 g/mol. Its IUPAC name is N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide.

Molecular Properties

Compound NameN-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
PubChem CID5289412
Molecular FormulaC51H61N5O6
Molecular Weight840.08 g/mol
Exact Mass839.46
IUPAC NameN-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
SMILESCC(C)C[C@@H]1NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(Cc2cccc3ccccc23)Cc2cccc3ccccc23)CCC(=O)NCc2cccc(c2)CNC1=O
InChIInChI=1S/C51H61N5O6/c1-32(2)24-44-46(57)29-48(59)54-45(25-33(3)4)50(61)53-31-35-13-9-12-34(26-35)30-52-47(58)23-22-43(51(62)56-44)55-49(60)40(27-38-18-10-16-36-14-5-7-20-41(36)38)28-39-19-11-17-37-15-6-8-21-42(37)39/h5-21,26,32-33,40,43-46,57H,22-25,27-31H2,1-4H3,(H,52,58)(H,53,61)(H,54,59)(H,55,60)(H,56,62)/t43-,44-,45-,46-/m0/s1
InChIKeyKFCMUWOMPCWWCH-AXYJRABVSA-N
XLogP6.42
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.08
LogP ≤ 56.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide with MolForge

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Related Compounds

(3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
CID 145864193
L-Alaninamide, N-acetyl-3-(1-naphthalenyl)-L-alanyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-(2S)-2-aminobutanoyl-3-(1-naphthalenyl)-
CID 449338
(2R,3R,4S)-N-(2-((1-Naphthalenyl)methylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
CID 460203
L-Lyxonamide, 4-((2-((6-amino-1-oxohexyl)amino)-3-methyl-1-oxobutyl)amino)-2,4,5-trideoxy-N-(2-methyl-1-(((phenylmethyl)amino)carbonyl)propyl)-5-phenyl-2-((phenylmethyl)amino)-, (1(S),4(S))-
CID 460227
tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-5-(naphthalen-1-ylmethyl)-1-phenylpentan-2-yl]carbamate
CID 5479340
Hydroxyethylamine-based inhibitor 2
CID 6539259
Des-AA1,2,5-[(NalphaMe)Lys4,D-Nal8,IAmp9]SRIF
CID 44388034
Des-AA1,2,5-[(NalphaMe)D-Nal8,IAmp9]SRIF
CID 44388041
Des-AA1,2,5-[D-Nal8,(NalphaMe)IAmp9]SRIF
CID 44388042
Des-AA1,2,5-[D-Nal8,IAmp9,(NalphaMe)Phe11]SRIF
CID 44388044
Des-AA1,2,5-[D-Nal8,IAmp9,(NalphaMe)Thr12]SRIF
CID 44388045
Des-AA1,2,5-[D-Nal8,IAmp9,(NalphaMe)Ser13]SRIF
CID 44388055

Frequently Asked Questions

What is the IUPAC name of N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?
The IUPAC name of N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide (CID 5289412) is N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide.
What is the SMILES notation for N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?
The canonical SMILES for N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide is CC(C)C[C@@H]1NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(Cc2cccc3ccccc23)Cc2cccc3ccccc23)CCC(=O)NCc2cccc(c2)CNC1=O.
What is the InChIKey of N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?
The InChIKey is KFCMUWOMPCWWCH-AXYJRABVSA-N. The full InChI is InChI=1S/C51H61N5O6/c1-32(2)24-44-46(57)29-48(59)54-45(25-33(3)4)50(61)53-31-35-13-9-12-34(26-35)30-52-47(58)23-22-43(51(62)56-44)55-49(60)40(27-38-18-10-16-36-14-5-7-20-41(36)38)28-39-19-11-17-37-15-6-8-21-42(37)39/h5-21,26,32-33,40,43-46,57H,22-25,27-31H2,1-4H3,(H,52,58)(H,53,61)(H,54,59)(H,55,60)(H,56,62)/t43-,44-,45-,46-/m0/s1.
What are the key properties of N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?
N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide has a molecular weight of 840.08 g/mol, XLogP of 6.42, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide is sourced from PubChem (CID 5289412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).