(2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide

C58H102N20O20 — CID 11571760

About (2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide

(2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide (PubChem CID 11571760) has the molecular formula C58H102N20O20 and a molecular weight of 1399.57 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide
• PubChem CID: 11571760
• Molecular Formula: C58H102N20O20
• Molecular Weight: 1399.57 g/mol
• Exact Mass: 1398.76
• IUPAC Name: (2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide
• SMILES: C[C@@H]1NC(=O)[C@H](CCCCNC(=O)CON)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CON)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CO)NC(=O)[C@H](CCCCNC(=O)CON)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CON)NC1=O
• InChI: InChI=1S/C58H102N20O20/c1-35-50(86)75-40(17-5-9-23-66-48(84)33-97-62)57(93)77-26-12-19-42(77)55(91)70-29-45(81)73-38(15-3-8-22-65-47(83)32-96-61)53(89)74-39(16-4-11-25-68-51(87)36(59)30-79)54(90)76-41(18-6-10-24-67-49(85)34-98-63)58(94)78-27-13-20-43(78)56(92)69-28-44(80)72-37(52(88)71-35)14-2-7-21-64-46(82)31-95-60/h35-43,79H,2-34,59-63H2,1H3,(H,64,82)(H,65,83)(H,66,84)(H,67,85)(H,68,87)(H,69,92)(H,70,91)(H,71,88)(H,72,80)(H,73,81)(H,74,89)(H,75,86)(H,76,90)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: YIXBWZPTWFNEFV-GMIRWQTLSA-N
• XLogP: -9.54
• TPSA: 606.17 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.57
LogP ≤ 5	-9.54
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide?

The IUPAC name of (2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide (CID 11571760) is (2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide.

What is the SMILES notation for (2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide?

The canonical SMILES for (2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide is C[C@@H]1NC(=O)[C@H](CCCCNC(=O)CON)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CON)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CO)NC(=O)[C@H](CCCCNC(=O)CON)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CON)NC1=O.

What is the InChIKey of (2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide?

The InChIKey is YIXBWZPTWFNEFV-GMIRWQTLSA-N. The full InChI is InChI=1S/C58H102N20O20/c1-35-50(86)75-40(17-5-9-23-66-48(84)33-97-62)57(93)77-26-12-19-42(77)55(91)70-29-45(81)73-38(15-3-8-22-65-47(83)32-96-61)53(89)74-39(16-4-11-25-68-51(87)36(59)30-79)54(90)76-41(18-6-10-24-67-49(85)34-98-63)58(94)78-27-13-20-43(78)56(92)69-28-44(80)72-37(52(88)71-35)14-2-7-21-64-46(82)31-95-60/h35-43,79H,2-34,59-63H2,1H3,(H,64,82)(H,65,83)(H,66,84)(H,67,85)(H,68,87)(H,69,92)(H,70,91)(H,71,88)(H,72,80)(H,73,81)(H,74,89)(H,75,86)(H,76,90)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1.

What are the key properties of (2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide?

(2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide has a molecular weight of 1399.57 g/mol, XLogP of -9.54, 35 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide is sourced from PubChem (CID 11571760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).