(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C47H77N11O21 — CID 170013022

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 170013022) has the molecular formula C47H77N11O21 and a molecular weight of 1132.19 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 170013022
• Molecular Formula: C47H77N11O21
• Molecular Weight: 1132.19 g/mol
• Exact Mass: 1131.53
• IUPAC Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: C#CCOCCOCCOCCOCCOC(=O)N(CCCCNC(=O)CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1N=C)[C@H](O)CO)CCCCNC(=O)CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO
• InChI: InChI=1S/C47H77N11O21/c1-4-13-71-14-15-72-16-17-73-18-19-74-20-21-75-47(70)58(11-7-5-9-53-35(64)26-76-39(31(62)24-59)41-37(52-3)29(56-45(48)49)22-33(78-41)43(66)67)12-8-6-10-54-36(65)27-77-40(32(63)25-60)42-38(55-28(2)61)30(57-46(50)51)23-34(79-42)44(68)69/h1,22-23,29-32,37-42,59-60,62-63H,3,5-21,24-27H2,2H3,(H,53,64)(H,54,65)(H,55,61)(H,66,67)(H,68,69)(H4,48,49,56)(H4,50,51,57)/t29-,30-,31+,32+,37+,38+,39+,40+,41+,42+/m0/s1
• InChIKey: XEFHQAJGOIJAOF-WNJSRQAMSA-N
• XLogP: -6.01
• TPSA: 487.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.19
LogP ≤ 5	-6.01
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 170013022) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is C#CCOCCOCCOCCOCCOC(=O)N(CCCCNC(=O)CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1N=C)[C@H](O)CO)CCCCNC(=O)CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO.

What is the InChIKey of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is XEFHQAJGOIJAOF-WNJSRQAMSA-N. The full InChI is InChI=1S/C47H77N11O21/c1-4-13-71-14-15-72-16-17-73-18-19-74-20-21-75-47(70)58(11-7-5-9-53-35(64)26-76-39(31(62)24-59)41-37(52-3)29(56-45(48)49)22-33(78-41)43(66)67)12-8-6-10-54-36(65)27-77-40(32(63)25-60)42-38(55-28(2)61)30(57-46(50)51)23-34(79-42)44(68)69/h1,22-23,29-32,37-42,59-60,62-63H,3,5-21,24-27H2,2H3,(H,53,64)(H,54,65)(H,55,61)(H,66,67)(H,68,69)(H4,48,49,56)(H4,50,51,57)/t29-,30-,31+,32+,37+,38+,39+,40+,41+,42+/m0/s1.

What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1132.19 g/mol, XLogP of -6.01, 41 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[4-[4-[[2-[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]butyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]amino]butylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 170013022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).