(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide

C71H125N9O27 — CID 167299500

About (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide

(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide (PubChem CID 167299500) has the molecular formula C71H125N9O27 and a molecular weight of 1536.82 g/mol. Its IUPAC name is (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
• PubChem CID: 167299500
• Molecular Formula: C71H125N9O27
• Molecular Weight: 1536.82 g/mol
• Exact Mass: 1535.87
• IUPAC Name: (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CC[C@@H](O)[C@@H](O)CO)CC[C@@H](O)[C@@H](O)CO)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C71H125N9O27/c1-54(2)67(70(94)77-58(10-8-22-74-71(72)95)68(92)75-56-14-12-55(51-81)13-15-56)78-69(93)57(76-64(89)11-4-3-7-23-80-65(90)16-17-66(80)91)9-5-6-21-73-63(88)20-27-96-29-31-98-33-35-100-37-39-102-41-43-104-45-47-106-49-50-107-48-46-105-44-42-103-40-38-101-36-34-99-32-30-97-28-26-79(24-18-59(84)61(86)52-82)25-19-60(85)62(87)53-83/h12-17,54,57-62,67,81-87H,3-11,18-53H2,1-2H3,(H,73,88)(H,75,92)(H,76,89)(H,77,94)(H,78,93)(H3,72,74,95)/t57-,58-,59+,60+,61-,62-,67-/m0/s1
• InChIKey: ZCWQZIKWKQDXDG-FXIPKRPKSA-N
• XLogP: -2.45
• TPSA: 493.61 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 73
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.82
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?

The IUPAC name of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide (CID 167299500) is (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide.

What is the SMILES notation for (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?

The canonical SMILES for (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide is CC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CC[C@@H](O)[C@@H](O)CO)CC[C@@H](O)[C@@H](O)CO)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?

The InChIKey is ZCWQZIKWKQDXDG-FXIPKRPKSA-N. The full InChI is InChI=1S/C71H125N9O27/c1-54(2)67(70(94)77-58(10-8-22-74-71(72)95)68(92)75-56-14-12-55(51-81)13-15-56)78-69(93)57(76-64(89)11-4-3-7-23-80-65(90)16-17-66(80)91)9-5-6-21-73-63(88)20-27-96-29-31-98-33-35-100-37-39-102-41-43-104-45-47-106-49-50-107-48-46-105-44-42-103-40-38-101-36-34-99-32-30-97-28-26-79(24-18-59(84)61(86)52-82)25-19-60(85)62(87)53-83/h12-17,54,57-62,67,81-87H,3-11,18-53H2,1-2H3,(H,73,88)(H,75,92)(H,76,89)(H,77,94)(H,78,93)(H3,72,74,95)/t57-,58-,59+,60+,61-,62-,67-/m0/s1.

What are the key properties of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?

(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide has a molecular weight of 1536.82 g/mol, XLogP of -2.45, 73 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide is sourced from PubChem (CID 167299500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).