N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide

C44H83N9O7 — CID 58538212

IUPACN-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC(=O)C[C@@H](CO)C(=O)NCC(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@H](C)CCCN=C(N)N
InChIInChI=1S/C44H83N9O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-40(58)51-29-37(56)28-35(31-54)41(59)52-30-36(55)27-34(21-19-24-50-44(47)48)42(60)53-38(25-32(2)3)39(57)26-33(4)20-18-23-49-43(45)46/h32-35,38,54H,5-31H2,1-4H3,(H,51,58)(H,52,59)(H,53,60)(H4,45,46,49)(H4,47,48,50)/t33-,34-,35+,38+/m1/s1
InChIKeyVXKFPUMBLQGTPV-HEMXLVIHSA-N
MW850.20 g/mol
LogP4.08
Rot. Bonds39

About N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide

N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide (PubChem CID 58538212) has the molecular formula C44H83N9O7 and a molecular weight of 850.20 g/mol. Its IUPAC name is N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide.

Molecular Properties

Compound NameN-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide
PubChem CID58538212
Molecular FormulaC44H83N9O7
Molecular Weight850.20 g/mol
Exact Mass849.64
IUPAC NameN-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC(=O)C[C@@H](CO)C(=O)NCC(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@H](C)CCCN=C(N)N
InChIInChI=1S/C44H83N9O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-40(58)51-29-37(56)28-35(31-54)41(59)52-30-36(55)27-34(21-19-24-50-44(47)48)42(60)53-38(25-32(2)3)39(57)26-33(4)20-18-23-49-43(45)46/h32-35,38,54H,5-31H2,1-4H3,(H,51,58)(H,52,59)(H,53,60)(H4,45,46,49)(H4,47,48,50)/t33-,34-,35+,38+/m1/s1
InChIKeyVXKFPUMBLQGTPV-HEMXLVIHSA-N
XLogP4.08
TPSA287.54 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.20
LogP ≤ 54.08
H-Bond Donors ≤ 58
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'}

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Related Compounds

(3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid
CID 58538151
N-[(4S,7S)-8-[[(4S,7R)-1-(diaminomethylideneamino)-9-methyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]hexadecanamide;(2S)-1-[(5S,6R)-6-hydroxy-5-[[(2S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxoheptanoyl]pyrrolidine-2-carboxamide
CID 158207084
(4S,7S,8R)-7-[[(3S,6R)-1-amino-7-[[(4R)-7-(diaminomethylideneamino)-4-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-2-oxoheptyl]amino]-6-methyl-1,4,7-trioxoheptan-3-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-8-hydroxy-5-oxononanoic acid
CID 58528386
(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-5-[[(5S)-5,7-dimethyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide
CID 157378111
N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]tetradecanamide
CID 11467492
N-[2-[[(4R)-5-[[(2S,5R)-5-acetyl-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]hexadecanamide
CID 58528646
bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide
CID 159631859
N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide
CID 159785736
N-[(2S)-6-amino-1-[[(5R,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide
CID 159785726
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate
CID 139812041
(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide
CID 58538117
5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid
CID 161276005

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide?
The IUPAC name of N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide (CID 58538212) is N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide.
What is the SMILES notation for N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide?
The canonical SMILES for N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCC(=O)C[C@@H](CO)C(=O)NCC(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@H](C)CCCN=C(N)N.
What is the InChIKey of N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide?
The InChIKey is VXKFPUMBLQGTPV-HEMXLVIHSA-N. The full InChI is InChI=1S/C44H83N9O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-40(58)51-29-37(56)28-35(31-54)41(59)52-30-36(55)27-34(21-19-24-50-44(47)48)42(60)53-38(25-32(2)3)39(57)26-33(4)20-18-23-49-43(45)46/h32-35,38,54H,5-31H2,1-4H3,(H,51,58)(H,52,59)(H,53,60)(H4,45,46,49)(H4,47,48,50)/t33-,34-,35+,38+/m1/s1.
What are the key properties of N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide?
N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide has a molecular weight of 850.20 g/mol, XLogP of 4.08, 39 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide is sourced from PubChem (CID 58538212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).