2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid

C63H95IN16O21S3 — CID 89007165

About 2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid

2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid (PubChem CID 89007165) has the molecular formula C63H95IN16O21S3 and a molecular weight of 1635.65 g/mol. Its IUPAC name is 2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid
• PubChem CID: 89007165
• Molecular Formula: C63H95IN16O21S3
• Molecular Weight: 1635.65 g/mol
• Exact Mass: 1634.51
• IUPAC Name: 2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid
• SMILES: NC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CO/N=C/c2ccc(I)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C63H95IN16O21S3/c64-42-13-11-41(12-14-42)31-73-101-35-53(84)70-18-20-96-22-24-98-26-28-99-27-25-97-23-21-95-19-17-69-52(83)34-100-33-51(82)68-15-5-4-9-44-58(90)78-47(36-102)61(93)76-43(10-6-16-71-63(66)67)57(89)72-32-50(81)75-46(30-55(86)87)60(92)79-48(37-103)62(94)77-45(29-40-7-2-1-3-8-40)59(91)80-49(56(65)88)38-104-39-54(85)74-44/h1-3,7-8,11-14,31,43-49,102-103H,4-6,9-10,15-30,32-39H2,(H2,65,88)(H,68,82)(H,69,83)(H,70,84)(H,72,89)(H,74,85)(H,75,81)(H,76,93)(H,77,94)(H,78,90)(H,79,92)(H,80,91)(H,86,87)(H4,66,67,71)/b73-31+/t43-,44-,45-,46-,47-,48-,49-/m0/s1
• InChIKey: FRYUINYOKBNQIA-AKRRZRHGSA-N
• XLogP: -5.37
• TPSA: 541.86 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 42
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.65
LogP ≤ 5	-5.37
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid?

The IUPAC name of 2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid (CID 89007165) is 2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid is NC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CO/N=C/c2ccc(I)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.

What is the InChIKey of 2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid?

The InChIKey is FRYUINYOKBNQIA-AKRRZRHGSA-N. The full InChI is InChI=1S/C63H95IN16O21S3/c64-42-13-11-41(12-14-42)31-73-101-35-53(84)70-18-20-96-22-24-98-26-28-99-27-25-97-23-21-95-19-17-69-52(83)34-100-33-51(82)68-15-5-4-9-44-58(90)78-47(36-102)61(93)76-43(10-6-16-71-63(66)67)57(89)72-32-50(81)75-46(30-55(86)87)60(92)79-48(37-103)62(94)77-45(29-40-7-2-1-3-8-40)59(91)80-49(56(65)88)38-104-39-54(85)74-44/h1-3,7-8,11-14,31,43-49,102-103H,4-6,9-10,15-30,32-39H2,(H2,65,88)(H,68,82)(H,69,83)(H,70,84)(H,72,89)(H,74,85)(H,75,81)(H,76,93)(H,77,94)(H,78,90)(H,79,92)(H,80,91)(H,86,87)(H4,66,67,71)/b73-31+/t43-,44-,45-,46-,47-,48-,49-/m0/s1.

What are the key properties of 2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid?

2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid has a molecular weight of 1635.65 g/mol, XLogP of -5.37, 42 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,9R,12S,18S,21R,24S)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-iodophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid is sourced from PubChem (CID 89007165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).