2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid

C77H120N12O20 — CID 174353583

About 2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid

2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid (PubChem CID 174353583) has the molecular formula C77H120N12O20 and a molecular weight of 1533.87 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid
• PubChem CID: 174353583
• Molecular Formula: C77H120N12O20
• Molecular Weight: 1533.87 g/mol
• Exact Mass: 1532.87
• IUPAC Name: 2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)NCCC[C@@H]1C[C@@]1(OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCN(CCOCC(=O)O)C(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C77H120N12O20/c1-15-50(8)68(58(105-13)42-59(90)79-35-22-26-55-43-77(55,106-14)51(9)70(98)81-52(10)69(97)54-24-18-16-19-25-54)86(11)74(102)66(48(4)5)85-73(101)67(49(6)7)87(12)76(104)109-44-53-29-31-56(32-30-53)82-71(99)57(27-23-36-80-75(78)103)83-72(100)65(47(2)3)84-60(91)45-107-40-38-88(39-41-108-46-64(95)96)61(92)28-20-17-21-37-89-62(93)33-34-63(89)94/h16,18-19,24-25,29-34,47-52,55,57-58,65-69,97H,15,17,20-23,26-28,35-46H2,1-14H3,(H,79,90)(H,81,98)(H,82,99)(H,83,100)(H,84,91)(H,85,101)(H,95,96)(H3,78,80,103)/t50-,51-,52+,55+,57-,58+,65-,66-,67-,68-,69+,77+/m0/s1
• InChIKey: IYLYMOKBXHPZRE-HMSSUDDFSA-N
• XLogP: 4.32
• TPSA: 431.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 51
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.87
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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 2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid (CID 174353583) is 2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)NCCC[C@@H]1C[C@@]1(OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCN(CCOCC(=O)O)C(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of 2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid?

The InChIKey is IYLYMOKBXHPZRE-HMSSUDDFSA-N. The full InChI is InChI=1S/C77H120N12O20/c1-15-50(8)68(58(105-13)42-59(90)79-35-22-26-55-43-77(55,106-14)51(9)70(98)81-52(10)69(97)54-24-18-16-19-25-54)86(11)74(102)66(48(4)5)85-73(101)67(49(6)7)87(12)76(104)109-44-53-29-31-56(32-30-53)82-71(99)57(27-23-36-80-75(78)103)83-72(100)65(47(2)3)84-60(91)45-107-40-38-88(39-41-108-46-64(95)96)61(92)28-20-17-21-37-89-62(93)33-34-63(89)94/h16,18-19,24-25,29-34,47-52,55,57-58,65-69,97H,15,17,20-23,26-28,35-46H2,1-14H3,(H,79,90)(H,81,98)(H,82,99)(H,83,100)(H,84,91)(H,85,101)(H,95,96)(H3,78,80,103)/t50-,51-,52+,55+,57-,58+,65-,66-,67-,68-,69+,77+/m0/s1.

What are the key properties of 2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid?

2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid has a molecular weight of 1533.87 g/mol, XLogP of 4.32, 51 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[3-[(1R,2S)-2-[(2R)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methoxycyclopropyl]propylamino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethoxy]acetic acid is sourced from PubChem (CID 174353583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).