3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid

C82H128N14O22S2 — CID 155057959

About 3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid

3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid (PubChem CID 155057959) has the molecular formula C82H128N14O22S2 and a molecular weight of 1726.14 g/mol. Its IUPAC name is 3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid
• PubChem CID: 155057959
• Molecular Formula: C82H128N14O22S2
• Molecular Weight: 1726.14 g/mol
• Exact Mass: 1724.88
• IUPAC Name: 3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2CSCc3ccccc3CSCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)C3CCC[C@H]3C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC2=O)N(C(C)=O)C1
• InChI: InChI=1S/C82H128N14O22S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-66(100)86-53-41-64(96(44-53)50(5)98)80(116)90-57(31-34-65(83)99)75(111)93-62-47-120-46-52-26-22-21-25-51(52)45-119-39-37-59(76(112)91-60(40-48(2)3)72(108)54-27-23-28-55(54)73(84)109)88-74(110)56(32-35-68(102)103)87-67(101)43-85-81(117)71(49(4)97)94-77(113)58(33-36-69(104)105)89-79(115)63-29-24-38-95(63)82(118)61(42-70(106)107)92-78(62)114/h21-22,25-26,48-49,53-64,71,97H,6-20,23-24,27-47H2,1-5H3,(H2,83,99)(H2,84,109)(H,85,117)(H,86,100)(H,87,101)(H,88,110)(H,89,115)(H,90,116)(H,91,112)(H,92,114)(H,93,111)(H,94,113)(H,102,103)(H,104,105)(H,106,107)/t49-,53+,54?,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,71+/m1/s1
• InChIKey: RBHDHFFUQCMCQP-IHQRZWIVSA-N
• XLogP: 2.28
• TPSA: 567.00 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1726.14
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid?

The IUPAC name of 3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid (CID 155057959) is 3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid.

What is the SMILES notation for 3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid?

The canonical SMILES for 3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2CSCc3ccccc3CSCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)C3CCC[C@H]3C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC2=O)N(C(C)=O)C1.

What is the InChIKey of 3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid?

The InChIKey is RBHDHFFUQCMCQP-IHQRZWIVSA-N. The full InChI is InChI=1S/C82H128N14O22S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-66(100)86-53-41-64(96(44-53)50(5)98)80(116)90-57(31-34-65(83)99)75(111)93-62-47-120-46-52-26-22-21-25-51(52)45-119-39-37-59(76(112)91-60(40-48(2)3)72(108)54-27-23-28-55(54)73(84)109)88-74(110)56(32-35-68(102)103)87-67(101)43-85-81(117)71(49(4)97)94-77(113)58(33-36-69(104)105)89-79(115)63-29-24-38-95(63)82(118)61(42-70(106)107)92-78(62)114/h21-22,25-26,48-49,53-64,71,97H,6-20,23-24,27-47H2,1-5H3,(H2,83,99)(H2,84,109)(H,85,117)(H,86,100)(H,87,101)(H,88,110)(H,89,115)(H,90,116)(H,91,112)(H,92,114)(H,93,111)(H,94,113)(H,102,103)(H,104,105)(H,106,107)/t49-,53+,54?,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,71+/m1/s1.

What are the key properties of 3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid?

3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid has a molecular weight of 1726.14 g/mol, XLogP of 2.28, 40 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid is sourced from PubChem (CID 155057959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).