N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide

C47H74N12O14S2 — CID 123963583

IUPACN-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
SMILESCCC(=O)NCCCCC(NC(=O)CC)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(=O)NC(CCCCNC(=O)CCN2C(=O)C=CC2=O)C(=O)NC(CSC)C(N)=O)c1O)C(N)=O
InChIInChI=1S/C47H74N12O14S2/c1-5-35(61)50-20-11-8-14-30(54-36(62)6-2)44(70)55-29(42(48)68)13-7-10-21-52-38(64)19-24-59-41(67)25-34(47(59)73)75-27-33(53-28(3)60)46(72)56-31(45(71)57-32(26-74-4)43(49)69)15-9-12-22-51-37(63)18-23-58-39(65)16-17-40(58)66/h16-17,25,29-33,67,73H,5-15,18-24,26-27H2,1-4H3,(H2,48,68)(H2,49,69)(H,50,61)(H,51,63)(H,52,64)(H,53,60)(H,54,62)(H,55,70)(H,56,72)(H,57,71)
InChIKeyACAVNIALKVEYRZ-UHFFFAOYSA-N
MW1095.31 g/mol
LogP-1.85
Rot. Bonds38

About N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide

N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide (PubChem CID 123963583) has the molecular formula C47H74N12O14S2 and a molecular weight of 1095.31 g/mol. Its IUPAC name is N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide.

Molecular Properties

Compound NameN-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
PubChem CID123963583
Molecular FormulaC47H74N12O14S2
Molecular Weight1095.31 g/mol
Exact Mass1094.49
IUPAC NameN-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
SMILESCCC(=O)NCCCCC(NC(=O)CC)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(=O)NC(CCCCNC(=O)CCN2C(=O)C=CC2=O)C(=O)NC(CSC)C(N)=O)c1O)C(N)=O
InChIInChI=1S/C47H74N12O14S2/c1-5-35(61)50-20-11-8-14-30(54-36(62)6-2)44(70)55-29(42(48)68)13-7-10-21-52-38(64)19-24-59-41(67)25-34(47(59)73)75-27-33(53-28(3)60)46(72)56-31(45(71)57-32(26-74-4)43(49)69)15-9-12-22-51-37(63)18-23-58-39(65)16-17-40(58)66/h16-17,25,29-33,67,73H,5-15,18-24,26-27H2,1-4H3,(H2,48,68)(H2,49,69)(H,50,61)(H,51,63)(H,52,64)(H,53,60)(H,54,62)(H,55,70)(H,56,72)(H,57,71)
InChIKeyACAVNIALKVEYRZ-UHFFFAOYSA-N
XLogP-1.85
TPSA401.75 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.31
LogP ≤ 5-1.85
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide with MolForge

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Related Compounds

6-amino-N-[2-[2-[3-[[1-[[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxo-6-(propanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-2-(propanoylamino)hexanamide
CID 90698794
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
CID 90780499
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 90794490
N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide
CID 90893038
N-[1-amino-6-[3-[3-(2,3-diamino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
CID 90942628
2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide
CID 90953222
2-[[2-Acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide
CID 91049990
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide
CID 91060410
N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide
CID 91108276
N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
CID 91135144
6-[4-[3-[2-[Bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid
CID 91190527

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide?
The IUPAC name of N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide (CID 123963583) is N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide.
What is the SMILES notation for N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide?
The canonical SMILES for N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide is CCC(=O)NCCCCC(NC(=O)CC)C(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(=O)NC(CCCCNC(=O)CCN2C(=O)C=CC2=O)C(=O)NC(CSC)C(N)=O)c1O)C(N)=O.
What is the InChIKey of N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide?
The InChIKey is ACAVNIALKVEYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74N12O14S2/c1-5-35(61)50-20-11-8-14-30(54-36(62)6-2)44(70)55-29(42(48)68)13-7-10-21-52-38(64)19-24-59-41(67)25-34(47(59)73)75-27-33(53-28(3)60)46(72)56-31(45(71)57-32(26-74-4)43(49)69)15-9-12-22-51-37(63)18-23-58-39(65)16-17-40(58)66/h16-17,25,29-33,67,73H,5-15,18-24,26-27H2,1-4H3,(H2,48,68)(H2,49,69)(H,50,61)(H,51,63)(H,52,64)(H,53,60)(H,54,62)(H,55,70)(H,56,72)(H,57,71).
What are the key properties of N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide?
N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide has a molecular weight of 1095.31 g/mol, XLogP of -1.85, 38 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[3-[2-acetamido-3-[[1-[(1-amino-3-methylsulfanyl-1-oxopropan-2-yl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide is sourced from PubChem (CID 123963583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).