(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane

C59H87BrClN9O15S — CID 145163810

About (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane

(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane (PubChem CID 145163810) has the molecular formula C59H87BrClN9O15S and a molecular weight of 1309.82 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane
• PubChem CID: 145163810
• Molecular Formula: C59H87BrClN9O15S
• Molecular Weight: 1309.82 g/mol
• Exact Mass: 1307.49
• IUPAC Name: (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane
• SMILES: C=C(CBr)C(=O)NCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C(=O)N(C)[C@@H](C)C(=O)O)cc1.CCC.COc1cc2cc(c1Cl)N(C)C(=O)CC[C@](C)(O)S[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C29H42BrN7O8.C27H37ClN2O7S.C3H8/c1-18(16-30)25(40)32-14-6-4-5-9-23(38)34-17-24(39)36-22(8-7-15-33-29(31)45)26(41)35-21-12-10-20(11-13-21)27(42)37(3)19(2)28(43)44;1-16-8-7-9-22(36-6)27(34)15-21(37-25(32)29-27)17(2)38-26(3,33)11-10-23(31)30(4)19-13-18(12-16)14-20(35-5)24(19)28;1-3-2/h10-13,19,22H,1,4-9,14-17H2,2-3H3,(H,32,40)(H,34,38)(H,35,41)(H,36,39)(H,43,44)(H3,31,33,45);7-9,13-14,17,21-22,33-34H,10-12,15H2,1-6H3,(H,29,32);3H2,1-2H3/b;9-7+,16-8+;/t19-,22?;17-,21?,22-,26-,27+;/m01./s1
• InChIKey: FLHMHLDXPBSZBI-WXHOLGEMSA-N
• XLogP: 6.45
• TPSA: 346.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1309.82
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane?

The IUPAC name of (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane (CID 145163810) is (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane.

What is the SMILES notation for (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane?

The canonical SMILES for (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane is C=C(CBr)C(=O)NCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C(=O)N(C)[C@@H](C)C(=O)O)cc1.CCC.COc1cc2cc(c1Cl)N(C)C(=O)CC[C@](C)(O)S[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane?

The InChIKey is FLHMHLDXPBSZBI-WXHOLGEMSA-N. The full InChI is InChI=1S/C29H42BrN7O8.C27H37ClN2O7S.C3H8/c1-18(16-30)25(40)32-14-6-4-5-9-23(38)34-17-24(39)36-22(8-7-15-33-29(31)45)26(41)35-21-12-10-20(11-13-21)27(42)37(3)19(2)28(43)44;1-16-8-7-9-22(36-6)27(34)15-21(37-25(32)29-27)17(2)38-26(3,33)11-10-23(31)30(4)19-13-18(12-16)14-20(35-5)24(19)28;1-3-2/h10-13,19,22H,1,4-9,14-17H2,2-3H3,(H,32,40)(H,34,38)(H,35,41)(H,36,39)(H,43,44)(H3,31,33,45);7-9,13-14,17,21-22,33-34H,10-12,15H2,1-6H3,(H,29,32);3H2,1-2H3/b;9-7+,16-8+;/t19-,22?;17-,21?,22-,26-,27+;/m01./s1.

What are the key properties of (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane?

(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane has a molecular weight of 1309.82 g/mol, XLogP of 6.45, 22 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoic acid;(3E,5E,7R,8S,13R,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione;propane is sourced from PubChem (CID 145163810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).