(2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid

C99H146N18O31S3 — CID 162022025

About (2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid

(2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid (PubChem CID 162022025) has the molecular formula C99H146N18O31S3 and a molecular weight of 2180.55 g/mol. Its IUPAC name is (2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid
• PubChem CID: 162022025
• Molecular Formula: C99H146N18O31S3
• Molecular Weight: 2180.55 g/mol
• Exact Mass: 2178.96
• IUPAC Name: (2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC(Cc2ccc3c(c2)NC(=O)CCCNC(=O)[C@H](CCCCNC(=O)COCCCC(=O)CC(=O)O)NC(=O)C(C)NC(=O)C2NC(=O)CCN4C(=O)CC(SCSC5CC(=O)N(CCC(=O)NC2C(=O)NC(C)C(=O)N[C@@H](CCCCNC(=O)COCCCC(=O)CC(=O)O)C(=O)NCCCC(=O)C3)C5=O)C4=O)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C99H146N18O31S3/c1-14-55(4)83(113-98(145)99(9,10)114(11)12)96(142)115(13)70(54(2)3)47-71(148-59(8)118)93-110-69(52-149-93)90(137)106-62(41-56(5)97(143)144)42-60-29-30-61-44-63(119)23-19-35-102-88(135)66(26-15-17-33-100-77(125)50-146-39-21-24-64(120)45-81(129)130)108-86(133)57(6)104-91(138)84-85(112-76(124)32-38-117-80(128)49-73(95(117)141)151-53-150-72-48-79(127)116(94(72)140)37-31-75(123)111-84)92(139)105-58(7)87(134)109-67(89(136)103-36-20-28-74(122)107-68(61)43-60)27-16-18-34-101-78(126)51-147-40-22-25-65(121)46-82(131)132/h29-30,43,52,54-58,62,66-67,70-73,83-85H,14-28,31-42,44-51,53H2,1-13H3,(H,100,125)(H,101,126)(H,102,135)(H,103,136)(H,104,138)(H,105,139)(H,106,137)(H,107,122)(H,108,133)(H,109,134)(H,111,123)(H,112,124)(H,113,145)(H,129,130)(H,131,132)(H,143,144)/t55-,56-,57?,58?,62?,66-,67-,70+,71+,72?,73?,83-,84?,85?/m0/s1
• InChIKey: CIAQMFMIFNYFKE-SGMWMDPESA-N
• XLogP: 0.48
• TPSA: 697.37 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.55
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid?

The IUPAC name of (2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid (CID 162022025) is (2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid.

What is the SMILES notation for (2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid?

The canonical SMILES for (2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC(Cc2ccc3c(c2)NC(=O)CCCNC(=O)[C@H](CCCCNC(=O)COCCCC(=O)CC(=O)O)NC(=O)C(C)NC(=O)C2NC(=O)CCN4C(=O)CC(SCSC5CC(=O)N(CCC(=O)NC2C(=O)NC(C)C(=O)N[C@@H](CCCCNC(=O)COCCCC(=O)CC(=O)O)C(=O)NCCCC(=O)C3)C5=O)C4=O)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid?

The InChIKey is CIAQMFMIFNYFKE-SGMWMDPESA-N. The full InChI is InChI=1S/C99H146N18O31S3/c1-14-55(4)83(113-98(145)99(9,10)114(11)12)96(142)115(13)70(54(2)3)47-71(148-59(8)118)93-110-69(52-149-93)90(137)106-62(41-56(5)97(143)144)42-60-29-30-61-44-63(119)23-19-35-102-88(135)66(26-15-17-33-100-77(125)50-146-39-21-24-64(120)45-81(129)130)108-86(133)57(6)104-91(138)84-85(112-76(124)32-38-117-80(128)49-73(95(117)141)151-53-150-72-48-79(127)116(94(72)140)37-31-75(123)111-84)92(139)105-58(7)87(134)109-67(89(136)103-36-20-28-74(122)107-68(61)43-60)27-16-18-34-101-78(126)51-147-40-22-25-65(121)46-82(131)132/h29-30,43,52,54-58,62,66-67,70-73,83-85H,14-28,31-42,44-51,53H2,1-13H3,(H,100,125)(H,101,126)(H,102,135)(H,103,136)(H,104,138)(H,105,139)(H,106,137)(H,107,122)(H,108,133)(H,109,134)(H,111,123)(H,112,124)(H,113,145)(H,129,130)(H,131,132)(H,143,144)/t55-,56-,57?,58?,62?,66-,67-,70+,71+,72?,73?,83-,84?,85?/m0/s1.

What are the key properties of (2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid?

(2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid has a molecular weight of 2180.55 g/mol, XLogP of 0.48, 45 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(19S,40S)-19,40-bis[4-[[2-(5-carboxy-4-oxopentoxy)acetyl]amino]butyl]-16,43-dimethyl-7,11,14,17,20,25,34,39,42,45,48,52,54,55-tetradecaoxo-2,4-dithia-8,12,15,18,21,26,38,41,44,47,51-undecazapentacyclo[49.2.1.15,8.013,46.027,32]pentapentaconta-27(32),28,30-trien-29-yl]-2-methylpentanoic acid is sourced from PubChem (CID 162022025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).