(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide

C60H99N13O16S2 — CID 155553492

About (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide

(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide (PubChem CID 155553492) has the molecular formula C60H99N13O16S2 and a molecular weight of 1322.66 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
• PubChem CID: 155553492
• Molecular Formula: C60H99N13O16S2
• Molecular Weight: 1322.66 g/mol
• Exact Mass: 1321.68
• IUPAC Name: (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
• SMILES: CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
• InChI: InChI=1S/C60H99N13O16S2/c1-4-6-7-8-9-10-11-12-13-14-15-17-50(78)64-25-27-88-29-30-89-28-26-65-53(81)38-91-37-45(55(82)66-34-49(63)77)69-52(80)35-67-56(83)46-36-90-31-16-18-51(79)68-43(32-40-19-21-41(74)22-20-40)59(86)73-54(39(3)5-2)60(87)70-42(23-24-47(61)75)57(84)71-44(33-48(62)76)58(85)72-46/h19-22,39,42-46,54,74H,4-18,23-38H2,1-3H3,(H2,61,75)(H2,62,76)(H2,63,77)(H,64,78)(H,65,81)(H,66,82)(H,67,83)(H,68,79)(H,69,80)(H,70,87)(H,71,84)(H,72,85)(H,73,86)/t39-,42-,43-,44-,45-,46-,54-/m0/s1
• InChIKey: OEYBLEVYJIVIAN-ZUIUIOLFSA-N
• XLogP: -1.02
• TPSA: 458.96 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.66
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide?

The IUPAC name of (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide (CID 155553492) is (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide.

What is the SMILES notation for (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide?

The canonical SMILES for (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide is CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O.

What is the InChIKey of (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide?

The InChIKey is OEYBLEVYJIVIAN-ZUIUIOLFSA-N. The full InChI is InChI=1S/C60H99N13O16S2/c1-4-6-7-8-9-10-11-12-13-14-15-17-50(78)64-25-27-88-29-30-89-28-26-65-53(81)38-91-37-45(55(82)66-34-49(63)77)69-52(80)35-67-56(83)46-36-90-31-16-18-51(79)68-43(32-40-19-21-41(74)22-20-40)59(86)73-54(39(3)5-2)60(87)70-42(23-24-47(61)75)57(84)71-44(33-48(62)76)58(85)72-46/h19-22,39,42-46,54,74H,4-18,23-38H2,1-3H3,(H2,61,75)(H2,62,76)(H2,63,77)(H,64,78)(H,65,81)(H,66,82)(H,67,83)(H,68,79)(H,69,80)(H,70,87)(H,71,84)(H,72,85)(H,73,86)/t39-,42-,43-,44-,45-,46-,54-/m0/s1.

What are the key properties of (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide?

(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide has a molecular weight of 1322.66 g/mol, XLogP of -1.02, 41 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide is sourced from PubChem (CID 155553492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).