(2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C61H60N6O38S2 — CID 22835124

About (2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22835124) has the molecular formula C61H60N6O38S2 and a molecular weight of 1549.29 g/mol. Its IUPAC name is (2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22835124
• Molecular Formula: C61H60N6O38S2
• Molecular Weight: 1549.29 g/mol
• Exact Mass: 1548.24
• IUPAC Name: (2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)NC(CSC(=O)C1(O)[C@@H](SCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]2C(=O)O[C@H]3[C@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC[C@H]3O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]4OC(=O)c3cc(O)c(O)c4c3[C@H]2[C@@]1(O)O4)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C61H60N6O38S2/c62-19(51(87)88)1-3-29(73)66-21(49(85)64-10-31(75)76)13-106-48-36-37-35-18(9-27(72)41(82)45(35)105-61(37,98)60(48,97)59(96)107-14-22(50(86)65-11-32(77)78)67-30(74)4-2-20(63)52(89)90)56(94)103-47-46-44(101-57(36)95)28(100-58(47)104-53(91)15-5-23(68)38(79)24(69)6-15)12-99-54(92)16-7-25(70)39(80)42(83)33(16)34-17(55(93)102-46)8-26(71)40(81)43(34)84/h5-9,19-22,28,36-37,44,46-48,58,68-72,79-84,97-98H,1-4,10-14,62-63H2,(H,64,85)(H,65,86)(H,66,73)(H,67,74)(H,75,76)(H,77,78)(H,87,88)(H,89,90)/t19-,20-,21?,22?,28+,36+,37+,44+,46+,47+,48-,58-,60?,61+/m0/s1
• InChIKey: SYBRYSAOTCRYOX-LGNQOEPSSA-N
• XLogP: -4.81
• TPSA: 747.66 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.29
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22835124) is (2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)NC(CSC(=O)C1(O)[C@@H](SCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]2C(=O)O[C@H]3[C@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC[C@H]3O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]4OC(=O)c3cc(O)c(O)c4c3[C@H]2[C@@]1(O)O4)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SYBRYSAOTCRYOX-LGNQOEPSSA-N. The full InChI is InChI=1S/C61H60N6O38S2/c62-19(51(87)88)1-3-29(73)66-21(49(85)64-10-31(75)76)13-106-48-36-37-35-18(9-27(72)41(82)45(35)105-61(37,98)60(48,97)59(96)107-14-22(50(86)65-11-32(77)78)67-30(74)4-2-20(63)52(89)90)56(94)103-47-46-44(101-57(36)95)28(100-58(47)104-53(91)15-5-23(68)38(79)24(69)6-15)12-99-54(92)16-7-25(70)39(80)42(83)33(16)34-17(55(93)102-46)8-26(71)40(81)43(34)84/h5-9,19-22,28,36-37,44,46-48,58,68-72,79-84,97-98H,1-4,10-14,62-63H2,(H,64,85)(H,65,86)(H,66,73)(H,67,74)(H,75,76)(H,77,78)(H,87,88)(H,89,90)/t19-,20-,21?,22?,28+,36+,37+,44+,46+,47+,48-,58-,60?,61+/m0/s1.

What are the key properties of (2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1549.29 g/mol, XLogP of -4.81, 24 rotatable bonds, 23 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[3-[[(1R,3S,4S,7R,8R,26R,28S,29R,38S)-2-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylcarbonyl-1,2,13,14,15,18,19,20,34,35-decahydroxy-5,10,23,31-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-3-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22835124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).