[(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium

C73H114N13O16S2+ — CID 146037331

IUPAC[(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCC(=O)c2csc([C@@H]([NH3+])C(=O)c3csc(CNC(=O)CC(=O)C4(NC(=O)CC(=O)CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCCCCCCCC)CC4)n3)n2)CC1
InChIInChI=1S/C73H113N13O16S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-60(94)81-51(39-58(74)92)69(101)79-47(3)29-31-49(87)37-64(98)85-72(33-34-72)56(90)41-62(96)77-43-55(89)53-45-104-71(84-53)67(76)68(100)54-46-103-66(83-54)44-78-63(97)42-57(91)73(35-36-73)86-65(99)38-50(88)32-30-48(4)80-70(102)52(40-59(75)93)82-61(95)28-26-24-22-20-18-16-14-12-10-8-6-2/h45-48,51-52,67H,5-44,76H2,1-4H3,(H2,74,92)(H2,75,93)(H,77,96)(H,78,97)(H,79,101)(H,80,102)(H,81,94)(H,82,95)(H,85,98)(H,86,99)/p+1/t47-,48-,51+,52+,67-/m0/s1
InChIKeyGSHHETPETLOAAP-LUWLSHAUSA-O
MW1493.92 g/mol
LogP5.51
Rot. Bonds60

About [(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium

[(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium (PubChem CID 146037331) has the molecular formula C73H114N13O16S2+ and a molecular weight of 1493.92 g/mol. Its IUPAC name is [(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium
PubChem CID146037331
Molecular FormulaC73H114N13O16S2+
Molecular Weight1493.92 g/mol
Exact Mass1492.79
IUPAC Name[(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCC(=O)c2csc([C@@H]([NH3+])C(=O)c3csc(CNC(=O)CC(=O)C4(NC(=O)CC(=O)CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCCCCCCCC)CC4)n3)n2)CC1
InChIInChI=1S/C73H113N13O16S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-60(94)81-51(39-58(74)92)69(101)79-47(3)29-31-49(87)37-64(98)85-72(33-34-72)56(90)41-62(96)77-43-55(89)53-45-104-71(84-53)67(76)68(100)54-46-103-66(83-54)44-78-63(97)42-57(91)73(35-36-73)86-65(99)38-50(88)32-30-48(4)80-70(102)52(40-59(75)93)82-61(95)28-26-24-22-20-18-16-14-12-10-8-6-2/h45-48,51-52,67H,5-44,76H2,1-4H3,(H2,74,92)(H2,75,93)(H,77,96)(H,78,97)(H,79,101)(H,80,102)(H,81,94)(H,82,95)(H,85,98)(H,86,99)/p+1/t47-,48-,51+,52+,67-/m0/s1
InChIKeyGSHHETPETLOAAP-LUWLSHAUSA-O
XLogP5.51
TPSA474.82 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds60
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001493.92
LogP ≤ 55.51
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium (CID 146037331) is [(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCC(=O)c2csc([C@@H]([NH3+])C(=O)c3csc(CNC(=O)CC(=O)C4(NC(=O)CC(=O)CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCCCCCCCC)CC4)n3)n2)CC1.
What is the InChIKey of [(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium?
The InChIKey is GSHHETPETLOAAP-LUWLSHAUSA-O. The full InChI is InChI=1S/C73H113N13O16S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-60(94)81-51(39-58(74)92)69(101)79-47(3)29-31-49(87)37-64(98)85-72(33-34-72)56(90)41-62(96)77-43-55(89)53-45-104-71(84-53)67(76)68(100)54-46-103-66(83-54)44-78-63(97)42-57(91)73(35-36-73)86-65(99)38-50(88)32-30-48(4)80-70(102)52(40-59(75)93)82-61(95)28-26-24-22-20-18-16-14-12-10-8-6-2/h45-48,51-52,67H,5-44,76H2,1-4H3,(H2,74,92)(H2,75,93)(H,77,96)(H,78,97)(H,79,101)(H,80,102)(H,81,94)(H,82,95)(H,85,98)(H,86,99)/p+1/t47-,48-,51+,52+,67-/m0/s1.
What are the key properties of [(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium?
[(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium has a molecular weight of 1493.92 g/mol, XLogP of 5.51, 60 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[2-[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 146037331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).