(3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid

C69H93N15O15 — CID 70689371

IUPAC(3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)N1CC[C@@]2(CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)C2CCCN2)C1=O
InChIInChI=1S/C69H93N15O15/c1-39(2)32-55(65(96)77-49(58(72)89)35-43-38-74-46-17-8-7-16-45(43)46)83-31-26-69(68(83)99)25-13-30-84(69)67(98)52(34-42-21-23-44(85)24-22-42)81-62(93)50(33-41-14-5-4-6-15-41)78-61(92)48(18-9-10-27-70)76-63(94)51(36-56(71)86)79-64(95)54-20-12-29-82(54)66(97)53(37-57(87)88)80-59(90)40(3)75-60(91)47-19-11-28-73-47/h4-8,14-17,21-24,38-40,47-55,73-74,85H,9-13,18-20,25-37,70H2,1-3H3,(H2,71,86)(H2,72,89)(H,75,91)(H,76,94)(H,77,96)(H,78,92)(H,79,95)(H,80,90)(H,81,93)(H,87,88)/t40-,47?,48-,49-,50-,51-,52-,53-,54-,55-,69-/m0/s1
InChIKeyZGWMZTZKJBLVMI-BOQZUZHWSA-N
MW1372.59 g/mol
LogP-0.97
Rot. Bonds34

About (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid

(3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid (PubChem CID 70689371) has the molecular formula C69H93N15O15 and a molecular weight of 1372.59 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid
PubChem CID70689371
Molecular FormulaC69H93N15O15
Molecular Weight1372.59 g/mol
Exact Mass1371.70
IUPAC Name(3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)N1CC[C@@]2(CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)C2CCCN2)C1=O
InChIInChI=1S/C69H93N15O15/c1-39(2)32-55(65(96)77-49(58(72)89)35-43-38-74-46-17-8-7-16-45(43)46)83-31-26-69(68(83)99)25-13-30-84(69)67(98)52(34-42-21-23-44(85)24-22-42)81-62(93)50(33-41-14-5-4-6-15-41)78-61(92)48(18-9-10-27-70)76-63(94)51(36-56(71)86)79-64(95)54-20-12-29-82(54)66(97)53(37-57(87)88)80-59(90)40(3)75-60(91)47-19-11-28-73-47/h4-8,14-17,21-24,38-40,47-55,73-74,85H,9-13,18-20,25-37,70H2,1-3H3,(H2,71,86)(H2,72,89)(H,75,91)(H,76,94)(H,77,96)(H,78,92)(H,79,95)(H,80,90)(H,81,93)(H,87,88)/t40-,47?,48-,49-,50-,51-,52-,53-,54-,55-,69-/m0/s1
InChIKeyZGWMZTZKJBLVMI-BOQZUZHWSA-N
XLogP-0.97
TPSA462.18 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.59
LogP ≤ 5-0.97
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid (CID 70689371) is (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid is CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)N1CC[C@@]2(CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)C2CCCN2)C1=O.
What is the InChIKey of (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid?
The InChIKey is ZGWMZTZKJBLVMI-BOQZUZHWSA-N. The full InChI is InChI=1S/C69H93N15O15/c1-39(2)32-55(65(96)77-49(58(72)89)35-43-38-74-46-17-8-7-16-45(43)46)83-31-26-69(68(83)99)25-13-30-84(69)67(98)52(34-42-21-23-44(85)24-22-42)81-62(93)50(33-41-14-5-4-6-15-41)78-61(92)48(18-9-10-27-70)76-63(94)51(36-56(71)86)79-64(95)54-20-12-29-82(54)66(97)53(37-57(87)88)80-59(90)40(3)75-60(91)47-19-11-28-73-47/h4-8,14-17,21-24,38-40,47-55,73-74,85H,9-13,18-20,25-37,70H2,1-3H3,(H2,71,86)(H2,72,89)(H,75,91)(H,76,94)(H,77,96)(H,78,92)(H,79,95)(H,80,90)(H,81,93)(H,87,88)/t40-,47?,48-,49-,50-,51-,52-,53-,54-,55-,69-/m0/s1.
What are the key properties of (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid?
(3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid has a molecular weight of 1372.59 g/mol, XLogP of -0.97, 34 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 70689371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).