2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide

C18H31N9O6S2 — CID 10392324

IUPAC2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
SMILESNC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIInChI=1S/C18H31N9O6S2/c19-12(28)4-9-14(30)23-5-13(29)24-8(2-1-3-22-18(20)21)15(31)26-11(7-35)17(33)27-10(6-34)16(32)25-9/h8-11,34-35H,1-7H2,(H2,19,28)(H,23,30)(H,24,29)(H,25,32)(H,26,31)(H,27,33)(H4,20,21,22)/t8-,9-,10-,11-/m0/s1
InChIKeyFVFDCXIUNRXQDD-NAKRPEOUSA-N
MW533.64 g/mol
LogP-5.16
Rot. Bonds8

About 2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide

2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide (PubChem CID 10392324) has the molecular formula C18H31N9O6S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
PubChem CID10392324
Molecular FormulaC18H31N9O6S2
Molecular Weight533.64 g/mol
Exact Mass533.18
IUPAC Name2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
SMILESNC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIInChI=1S/C18H31N9O6S2/c19-12(28)4-9-14(30)23-5-13(29)24-8(2-1-3-22-18(20)21)15(31)26-11(7-35)17(33)27-10(6-34)16(32)25-9/h8-11,34-35H,1-7H2,(H2,19,28)(H,23,30)(H,24,29)(H,25,32)(H,26,31)(H,27,33)(H4,20,21,22)/t8-,9-,10-,11-/m0/s1
InChIKeyFVFDCXIUNRXQDD-NAKRPEOUSA-N
XLogP-5.16
TPSA252.99 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 5-5.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 71765789
2-[(2S,8S,11R,14S,17S,23R,26S,29R,32S,38S,41R,44R)-8,38-bis[3-(diaminomethylideneamino)propyl]-17-(hydroxymethyl)-26,32-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-14-propan-2-yl-11,23,29,41,44-pentakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecazacyclopentatetracont-2-yl]acetamide
CID 122371954
2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569
(5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid
CID 71767680
3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide
CID 10874810
2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 24786639
2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid
CID 11029558
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
CID 144515278
2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136802
2-[(5S,8R,14R)-5-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136799
2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
CID 10038719
acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide
CID 159980430

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide?
The IUPAC name of 2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide (CID 10392324) is 2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide.
What is the SMILES notation for 2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide?
The canonical SMILES for 2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide is NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O.
What is the InChIKey of 2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide?
The InChIKey is FVFDCXIUNRXQDD-NAKRPEOUSA-N. The full InChI is InChI=1S/C18H31N9O6S2/c19-12(28)4-9-14(30)23-5-13(29)24-8(2-1-3-22-18(20)21)15(31)26-11(7-35)17(33)27-10(6-34)16(32)25-9/h8-11,34-35H,1-7H2,(H2,19,28)(H,23,30)(H,24,29)(H,25,32)(H,26,31)(H,27,33)(H4,20,21,22)/t8-,9-,10-,11-/m0/s1.
What are the key properties of 2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide?
2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide has a molecular weight of 533.64 g/mol, XLogP of -5.16, 8 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide is sourced from PubChem (CID 10392324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).