(4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid

C44H75N7O13S — CID 159317489

IUPAC(4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid
SMILESCCSC(=O)[C@H](CC(=O)NC)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)CC(C)[C@@H](NC(=O)[C@@H](CC(C)=O)C(C)CC)C(C)O)C(C)C
InChIInChI=1S/C44H75N7O13S/c1-10-24(5)31(18-26(7)52)42(63)51-39(27(8)53)25(6)17-28(21-38(59)60)40(61)49-33(14-15-37(57)58)35(55)22-30(23(3)4)41(62)50-32(13-12-16-48-44(45)46)34(54)19-29(20-36(56)47-9)43(64)65-11-2/h23-25,27-33,39,53H,10-22H2,1-9H3,(H,47,56)(H,49,61)(H,50,62)(H,51,63)(H,57,58)(H,59,60)(H4,45,46,48)/t24?,25?,27?,28-,29-,30-,31-,32-,33-,39+/m0/s1
InChIKeyLDICAEPGDVJDLH-PGUAGQOISA-N
MW942.19 g/mol
LogP1.72
Rot. Bonds34

About (4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid

(4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid (PubChem CID 159317489) has the molecular formula C44H75N7O13S and a molecular weight of 942.19 g/mol. Its IUPAC name is (4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid.

Molecular Properties

Compound Name(4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid
PubChem CID159317489
Molecular FormulaC44H75N7O13S
Molecular Weight942.19 g/mol
Exact Mass941.51
IUPAC Name(4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid
SMILESCCSC(=O)[C@H](CC(=O)NC)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)CC(C)[C@@H](NC(=O)[C@@H](CC(C)=O)C(C)CC)C(C)O)C(C)C
InChIInChI=1S/C44H75N7O13S/c1-10-24(5)31(18-26(7)52)42(63)51-39(27(8)53)25(6)17-28(21-38(59)60)40(61)49-33(14-15-37(57)58)35(55)22-30(23(3)4)41(62)50-32(13-12-16-48-44(45)46)34(54)19-29(20-36(56)47-9)43(64)65-11-2/h23-25,27-33,39,53H,10-22H2,1-9H3,(H,47,56)(H,49,61)(H,50,62)(H,51,63)(H,57,58)(H,59,60)(H4,45,46,48)/t24?,25?,27?,28-,29-,30-,31-,32-,33-,39+/m0/s1
InChIKeyLDICAEPGDVJDLH-PGUAGQOISA-N
XLogP1.72
TPSA343.91 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.19
LogP ≤ 51.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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': 'thioester', 'substructure': 'N/A'}

Analyze (4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid?
The IUPAC name of (4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid (CID 159317489) is (4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid.
What is the SMILES notation for (4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid?
The canonical SMILES for (4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid is CCSC(=O)[C@H](CC(=O)NC)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)CC(C)[C@@H](NC(=O)[C@@H](CC(C)=O)C(C)CC)C(C)O)C(C)C.
What is the InChIKey of (4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid?
The InChIKey is LDICAEPGDVJDLH-PGUAGQOISA-N. The full InChI is InChI=1S/C44H75N7O13S/c1-10-24(5)31(18-26(7)52)42(63)51-39(27(8)53)25(6)17-28(21-38(59)60)40(61)49-33(14-15-37(57)58)35(55)22-30(23(3)4)41(62)50-32(13-12-16-48-44(45)46)34(54)19-29(20-36(56)47-9)43(64)65-11-2/h23-25,27-33,39,53H,10-22H2,1-9H3,(H,47,56)(H,49,61)(H,50,62)(H,51,63)(H,57,58)(H,59,60)(H4,45,46,48)/t24?,25?,27?,28-,29-,30-,31-,32-,33-,39+/m0/s1.
What are the key properties of (4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid?
(4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid has a molecular weight of 942.19 g/mol, XLogP of 1.72, 34 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 159317489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).